N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase编号: 479503
• 分子式: C16H20F4N2O2
• 平均质量: 348.3358128
• 单一同位素质量: 348.14609077
• SMILES: C(c1cc(c(CNC(=O)C2CCN(CC2)CCO)cc1)F)(F)(F)F
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O2/c17-14-9-13(16(18,19)20)2-1-12(14)10-21-15(24)11-3-5-22(6-4-11)7-8-23/h1-2,9,11,23H,3-8,10H2,(H,21,24)
• InChIKey: AKEXJDLDWOIRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3147329
• LogD (pH = 7.4): 0.3797906
• Log P: 1.734935
• 摩尔折射率: 82.1839 cm^3
• 极化性: 30.433672 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6