N-[4-(3-methylphenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 762167
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C25H25N3O2/c1-18-3-2-4-22(17-18)19-5-7-23(8-6-19)27-24(29)20-11-15-28(16-12-20)25(30)21-9-13-26-14-10-21/h2-10,13-14,17,20H,11-12,15-16H2,1H3,(H,27,29)
• InChIKey: WNIZTYAGGYNFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methylphenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3-methylphenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
• Synonyms: 1-isonicotinoyl-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7187533
• LogD (pH = 7.4): 3.7215886
• Log P: 3.721625
• Molar Refractivity: 119.6095 cm^3
• Polarizability: 46.10656 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -6.4
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4