1-(1,3-Benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone

Details

• Internal ID: 02c54e52-0324-4191-97d5-a84327c1fcad
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropan-1-one
• SMILES (Canonical): C1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)OCO3
• SMILES (Isomeric): C1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)OCO3
• InChI: InChI=1S/C15H19NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10H,1-3,6-9,11H2
• InChI Key: DJXZMJWCDITTEO-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO₃
• Molecular Weight: 261.32 g/mol
• Exact Mass: 261.13649347 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.20

Synonyms

• Safrol Ii
• 1-(1,3-Benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone
• 30418-51-0
• 1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropan-1-one
• BRN 0259941
• MLS000533308
• 1-Propanone, 1-(1,3-benzodioxol-5-yl)-3-(1-piperidinyl)-
• 3',4'-(Methylenedioxy)-3-piperidinopropiophenone
• Propiophenone, 3',4'-(methylenedioxy)-3-piperidino-
• 3-Piperidino-1-(3,4-methylenedioxyphenyl)-1-propanone
• SMR000140746
• 5-20-03-00462 (Beilstein Handbook Reference)
• Cambridge id 5789934
• Oprea1_140269
• Oprea1_513022
• cid_147354
• CHEMBL1606959
• BDBM89881
• DTXSID50184506
• CHEBI:123280
• DJXZMJWCDITTEO-UHFFFAOYSA-N
• HMS2170I18
• HMS3316J15
• STL329150
• AKOS022134367
• NCGC00245608-01
• LS-122734
• AB00096990-01
• SR-01000219861
• SR-01000219861-1
• 1-(1,3-benzodioxol-5-yl)-3-piperidino-propan-1-one
• Q27212986
• 1-(1,3-benzodioxol-5-yl)-3-(piperidin-1-yl)propan-1-one
• 1-(1,3-benzodioxol-5-yl)-3-piperidin-1-yl-propan-1-one
• 1-(1,3-Benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone #
• Propan-1-one, 1-(benzo[d]1,3-dioxolan-5-yl)-3-(4-piperidyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	35481.3 nM	Potency	PMID: 22608855
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	25.1 nM; 25.1 nM	Potency; Potency	PMID: 25372480; via Super-PRED
CHEMBL2039	P27338	Monoamine oxidase B	3430 nM	IC50	PMID: 23819826

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4208	P20618	Proteasome component C5	96.34%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.64%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	94.03%	86.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.49%	96.77%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.08%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.28%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.60%	93.10%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.43%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.92%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.64%	89.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.43%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.07%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.43%	94.80%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.29%	85.00%

Plants that contains it

• Piper nigrum

Cross-Links

• PubChem: 147354
• NPASS: NPC469978
• ChEMBL: CHEMBL1606959
• LOTUS: LTS0085817
• wikiData: Q27212986