N-[4-(3-fluorophenyl)phenyl]-1-[2-(pyridin-2-yl)acetyl]piperidine-3-carboxamide

• ChemBase ID: 627232
• Molecular Formular: C25H24FN3O2
• Molecular Mass: 417.4753632
• Monoisotopic Mass: 417.18525524
• SMILES: N1(C(=O)Cc2ncccc2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C25H24FN3O2/c26-21-7-3-5-19(15-21)18-9-11-22(12-10-18)28-25(31)20-6-4-14-29(17-20)24(30)16-23-8-1-2-13-27-23/h1-3,5,7-13,15,20H,4,6,14,16-17H2,(H,28,31)
• InChIKey: LDWYOLLLGSCXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-[2-(pyridin-2-yl)acetyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-[2-(pyridin-2-yl)acetyl]piperidine-3-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-(2-pyridinylacetyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8455935
• LogD (pH = 7.4): 3.8724742
• Log P: 3.8728287
• Molar Refractivity: 118.3101 cm^3
• Polarizability: 46.022865 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: 4.82
• LOG S: -6.16
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5