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

• ChemBase ID: 352095
• Molecular Formular: C26H26FN3O2
• Molecular Mass: 431.5019432
• Monoisotopic Mass: 431.20090531
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1ccccn1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O2/c27-22-11-9-19(10-12-22)20-5-3-8-24(17-20)29-26(32)21-6-4-16-30(18-21)25(31)14-13-23-7-1-2-15-28-23/h1-3,5,7-12,15,17,21H,4,6,13-14,16,18H2,(H,29,32)
• InChIKey: KJNZBJQUURRMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7593036
• LogD (pH = 7.4): 3.8048477
• Log P: 3.805463
• Molar Refractivity: 122.8593 cm^3
• Polarizability: 47.86534 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -6.59
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6