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

• ChemBase编号: 667088
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)Nc1ccc(cc1)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O2/c1-16-6-8-18(9-7-16)26-20(29)27-12-10-21(15-28,11-13-27)14-17-4-2-3-5-19(17)22(23,24)25/h2-9,28H,10-15H2,1H3,(H,26,29)
• InChIKey: LVPXDWKQNHXSIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776119
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4510665
• LogD (pH = 7.4): 4.4510665
• Log P: 4.4510665
• 摩尔折射率: 108.0424 cm^3
• 极化性: 39.575428 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: 3.7
• LOG S: -5.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4