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

• ChemBase编号: 433737
• 分子式: C26H31F3N4O2
• 平均质量: 488.5451496
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-4-(4-{[3-(trifluoromethyl)benzyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.877501
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17542706
• LogD (pH = 7.4): 1.2143004
• Log P: 3.358725
• 摩尔折射率: 129.8952 cm^3
• 极化性: 48.273056 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.71
• LOG S: -6.05
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6