N-[2-(1-benzylpiperidin-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase ID: 490698
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(Cc2ccccc2)C(CCNC(=O)C2(CCN(CC2)C)O)CCCC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCC1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-23-15-11-21(26,12-16-23)20(25)22-13-10-19-9-5-6-14-24(19)17-18-7-3-2-4-8-18/h2-4,7-8,19,26H,5-6,9-17H2,1H3,(H,22,25)
• InChIKey: IGJYLRBULXPAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-benzylpiperidin-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(1-benzylpiperidin-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• Synonyms: N-[2-(1-benzylpiperidin-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.86
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): -4.738097
• LogD (pH = 7.4): -1.5210036
• Log P: 1.3443035
• Molar Refractivity: 105.865 cm^3
• Polarizability: 41.376667 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.73703
• H Acceptors: 4