N-(2-phenylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 316232
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCc1ccccc1
• InChI: InChI=1S/C25H34N4O/c30-25(27-15-10-21-5-2-1-3-6-21)23-7-4-16-29(20-23)24-11-17-28(18-12-24)19-22-8-13-26-14-9-22/h1-3,5-6,8-9,13-14,23-24H,4,7,10-12,15-20H2,(H,27,30)
• InChIKey: JZAUWTPJZKTXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-phenylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-phenylethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.018461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2892973
• LogD (pH = 7.4): -0.36238515
• Log P: 2.382662
• Molar Refractivity: 122.2093 cm^3
• Polarizability: 47.630695 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -2.83
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7