2-[6-(2-oxo-2-phenylethyl)piperidin-2-yl]-1-phenylethan-1-one hydrochloride

• ChemBase ID: 112130
• Molecular Formular: C21H24ClNO2
• Molecular Mass: 357.87376
• Monoisotopic Mass: 357.14955669
• SMILES: Cl.O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC1CCCC(N1)CC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C21H23NO2.ClH/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17;/h1-6,8-11,18-19,22H,7,12-15H2;1H
• InChIKey: RTYYAGBTRNIDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(2-oxo-2-phenylethyl)piperidin-2-yl]-1-phenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-[6-(2-oxo-2-phenylethyl)piperidin-2-yl]-1-phenylethanone hydrochloride
• Synonyms: cis-NORLOBELANINE HYDROCHLORIDE

Database IDs

• PubChem SID: 162106614
• PubChem CID: 44135670

CALCULATED PROPERTIES

• Acid pKa: 15.721362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63453
• LogD (pH = 7.4): 2.02926
• Log P: 3.715492
• Molar Refractivity: 95.378 cm^3
• Polarizability: 37.421425 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222681

MP Biomedicals Rare Chemical collection