N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 561944
• 分子式: C14H16F4N2O2
• 平均质量: 320.2826528
• 单一同位素质量: 320.11479064
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F4N2O2/c15-11-4-10(14(16,17)18)5-12(6-11)19-13(22)20-3-1-2-9(7-20)8-21/h4-6,9,21H,1-3,7-8H2,(H,19,22)
• InChIKey: BEOZEIZDPMCABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.674263
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1655302
• LogD (pH = 7.4): 2.165528
• Log P: 2.1655302
• 摩尔折射率: 74.0247 cm^3
• 极化性: 26.476902 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3