N-cyclohexyl-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 570474
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NC1CCCCC1
• InChI: InChI=1S/C20H25F3N2O2/c21-20(22,23)16-6-4-5-14(11-16)12-25-13-15(9-10-18(25)26)19(27)24-17-7-2-1-3-8-17/h4-6,11,15,17H,1-3,7-10,12-13H2,(H,24,27)
• InChIKey: FSFJGNBGGGRQKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.123238
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2856126
• LogD (pH = 7.4): 3.2856128
• Log P: 3.285613
• 摩尔折射率: 96.1609 cm^3
• 极化性: 36.29592 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4