N-[(3S)-2-oxoazepan-3-yl]-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase ID: 433737
• Molecular Formular: C26H31F3N4O2
• Molecular Mass: 488.5451496
• Monoisotopic Mass: 488.23991091
• SMILES: C(c1cc(CNC2CCN(c3ccc(C(=O)N[C@@H]4C(=O)NCCCC4)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N4O2/c27-26(28,29)20-5-3-4-18(16-20)17-31-21-11-14-33(15-12-21)22-9-7-19(8-10-22)24(34)32-23-6-1-2-13-30-25(23)35/h3-5,7-10,16,21,23,31H,1-2,6,11-15,17H2,(H,30,35)(H,32,34)/t23-/m0/s1
• InChIKey: WILBFXSPWLUGJA-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-4-(4-{[3-(trifluoromethyl)benzyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877501
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.17542706
• LogD (pH = 7.4): 1.2143004
• Log P: 3.358725
• Molar Refractivity: 129.8952 cm^3
• Polarizability: 48.273056 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.71
• LOG S: -6.05
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6