6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 321050
• 分子式: C20H25F3N2O3
• 平均质量: 398.4193096
• 单一同位素质量: 398.18172733
• SMILES: N1(C(=O)CCC(C(=O)N[C@@H]2CC[C@H](CC2)O)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O3/c21-20(22,23)15-3-1-2-13(10-15)11-25-12-14(4-9-18(25)27)19(28)24-16-5-7-17(26)8-6-16/h1-3,10,14,16-17,26H,4-9,11-12H2,(H,24,28)/t14?,16-,17-
• InChIKey: XCILMVMQEXOHNT-ZCQHSFHSSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.038788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8988941
• LogD (pH = 7.4): 1.8988943
• Log P: 1.8988944
• 摩尔折射率: 97.8304 cm^3
• 极化性: 36.98169 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.18
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4