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

• ChemBase ID: 748534
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: N1(C(=O)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O2/c1-14(24)23-11-3-5-17(13-23)20(25)22-19-6-2-4-16(12-19)15-7-9-18(21)10-8-15/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,22,25)
• InChIKey: LQUNJYKGOUGBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.835087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.870311
• LogD (pH = 7.4): 2.870311
• Log P: 2.870311
• Molar Refractivity: 96.1171 cm^3
• Polarizability: 37.325264 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -4.48
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3