4-phenyl-N-{[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 562505
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: N1(C(=O)c2cnccc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C25H25N3O2/c29-24(22-12-10-21(11-13-22)20-7-2-1-3-8-20)27-16-19-6-5-15-28(18-19)25(30)23-9-4-14-26-17-23/h1-4,7-14,17,19H,5-6,15-16,18H2,(H,27,29)
• InChIKey: NZEFZOVTWHIJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-phenyl-N-{[1-(pyridine-3-carbonyl)piperidin-3-yl]methyl}benzamide
• Synonyms: N-{[1-(3-pyridinylcarbonyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0822022
• LogD (pH = 7.4): 3.0870848
• Log P: 3.0871475
• Molar Refractivity: 118.1244 cm^3
• Polarizability: 45.977016 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -5.52
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5