1-[6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]butan-2-one

Details

• Internal ID: ce613f93-8159-445e-9eb7-3039ea5602ea
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 1-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]butan-2-one
• SMILES (Canonical): CCC(=O)CC1CCCC(N1C)CC(C2=CC=CC=C2)O
• SMILES (Isomeric): CCC(=O)CC1CCCC(N1C)CC(C2=CC=CC=C2)O
• InChI: InChI=1S/C18H27NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-6,8-9,15-16,18,21H,3,7,10-13H2,1-2H3
• InChI Key: VFMQEDIHEJZHAD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₇NO₂
• Molecular Weight: 289.40 g/mol
• Exact Mass: 289.204179104 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.60

Synonyms

• 1-[6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]butan-2-one
• DTXSID70561911

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.58%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	93.85%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.42%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.77%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.40%	100.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.75%	95.00%

Plants that contains it

• Lobelia davidii

Cross-Links

• PubChem: 14583646
• LOTUS: LTS0130662
• wikiData: Q82445839