4-phenyl-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 483637
• Molecular Formular: C23H25F3N2O2
• Molecular Mass: 418.4520096
• Monoisotopic Mass: 418.18681271
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C23H25F3N2O2/c24-23(25,26)13-12-21(29)28-14-4-5-17(16-28)15-27-22(30)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-16H2,(H,27,30)
• InChIKey: UAFRXQYAKNQXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-phenyl-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzamide
• Synonyms: N-{[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.785911
• LogD (pH = 7.4): 3.7859116
• Log P: 3.7859116
• Molar Refractivity: 109.622 cm^3
• Polarizability: 42.116955 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -6.5
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6