4-(Piperidin-2-yl)pyridine

Details

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Internal ID 996bdedd-b722-40cb-b215-272b7ee30967
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
IUPAC Name 4-piperidin-2-ylpyridine
SMILES (Canonical) C1CCNC(C1)C2=CC=NC=C2
SMILES (Isomeric) C1CCNC(C1)C2=CC=NC=C2
InChI InChI=1S/C10H14N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h4-5,7-8,10,12H,1-3,6H2
InChI Key WERCHVXXXMTJME-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14N2
Molecular Weight 162.23 g/mol
Exact Mass 162.115698455 g/mol
Topological Polar Surface Area (TPSA) 24.90 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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143924-51-0
2-(4-pyridinyl)piperidine
Pyridine, 4-(2-piperidinyl)-
4-(2-Piperidinyl)pyridine
4-piperidin-2-ylpyridine
4-(2-piperidyl)pyridine
MFCD02663552
2-(4-pyridyl)piperidine
SCHEMBL7134733
AKOS001476242
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 4-(Piperidin-2-yl)pyridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.8999 89.99%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.6716 67.16%
OATP2B1 inhibitior - 0.8654 86.54%
OATP1B1 inhibitior + 0.9615 96.15%
OATP1B3 inhibitior + 0.9489 94.89%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.7250 72.50%
BSEP inhibitior - 0.9547 95.47%
P-glycoprotein inhibitior - 0.9895 98.95%
P-glycoprotein substrate - 0.9392 93.92%
CYP3A4 substrate - 0.7004 70.04%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate + 0.4158 41.58%
CYP3A4 inhibition - 0.7908 79.08%
CYP2C9 inhibition - 0.8583 85.83%
CYP2C19 inhibition - 0.8445 84.45%
CYP2D6 inhibition + 0.9110 91.10%
CYP1A2 inhibition + 0.9194 91.94%
CYP2C8 inhibition - 0.7207 72.07%
CYP inhibitory promiscuity - 0.7495 74.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7940 79.40%
Eye corrosion + 0.4537 45.37%
Eye irritation + 0.9328 93.28%
Skin irritation + 0.5605 56.05%
Skin corrosion + 0.6807 68.07%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5066 50.66%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8755 87.55%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6410 64.10%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8004 80.04%
Acute Oral Toxicity (c) II 0.5769 57.69%
Estrogen receptor binding - 0.8683 86.83%
Androgen receptor binding - 0.6798 67.98%
Thyroid receptor binding - 0.7962 79.62%
Glucocorticoid receptor binding - 0.9054 90.54%
Aromatase binding - 0.7269 72.69%
PPAR gamma - 0.8648 86.48%
Honey bee toxicity - 0.9687 96.87%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity - 0.7236 72.36%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3137262 O60341 LSD1/CoREST complex 91.88% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.55% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.68% 85.30%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.96% 80.96%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.21% 94.45%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.43% 86.00%
CHEMBL3438 Q05513 Protein kinase C zeta 83.58% 88.48%
CHEMBL255 P29275 Adenosine A2b receptor 83.22% 98.59%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.16% 98.99%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 81.10% 93.24%
CHEMBL2581 P07339 Cathepsin D 80.72% 98.95%
CHEMBL4070 P19784 Casein kinase II alpha (prime) 80.29% 91.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Marsdenia rostrata

Cross-Links

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PubChem 3956653
LOTUS LTS0063868
wikiData Q105303330