N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 561310
• Molecular Formular: C25H24FN3O2
• Molecular Mass: 417.4753632
• Monoisotopic Mass: 417.18525524
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccc(n1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H24FN3O2/c1-17-5-2-9-23(27-17)25(31)29-14-4-7-20(16-29)24(30)28-22-8-3-6-19(15-22)18-10-12-21(26)13-11-18/h2-3,5-6,8-13,15,20H,4,7,14,16H2,1H3,(H,28,30)
• InChIKey: XABMZCNTBJDLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(4'-fluoro-3-biphenylyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.023946
• LogD (pH = 7.4): 4.0240326
• Log P: 4.0240335
• Molar Refractivity: 118.8502 cm^3
• Polarizability: 45.73423 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: 4.11
• LOG S: -7.03
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4