4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 831839
• 分子式: C21H22ClF3N2O2
• 平均质量: 426.8597896
• 单一同位素质量: 426.13219029
• SMILES: C(=O)(N1CCC(Cc2c(Cl)cccc2)(CC1)CO)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccccc1C(F)(F)F)Cc1ccccc1Cl
• InChI: InChI=1S/C21H22ClF3N2O2/c22-17-7-3-1-5-15(17)13-20(14-28)9-11-27(12-10-20)19(29)26-18-8-4-2-6-16(18)21(23,24)25/h1-8,28H,9-14H2,(H,26,29)
• InChIKey: BSHWFNXPBPPZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(2-chlorobenzyl)-4-(hydroxymethyl)-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.153542
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.54169
• LogD (pH = 7.4): 4.5416827
• Log P: 4.54169
• 摩尔折射率: 107.806 cm^3
• 极化性: 39.76227 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.56
• LOG S: -5.37
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4