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

• ChemBase编号: 674374
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCC(CC1)(CO)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c1-30-19-9-5-4-8-18(19)26-20(29)27-12-10-21(15-28,11-13-27)14-16-6-2-3-7-17(16)22(23,24)25/h2-9,28H,10-15H2,1H3,(H,26,29)
• InChIKey: ZVEIZQLFNZYKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7799737
• LogD (pH = 7.4): 3.7799604
• Log P: 3.7799737
• 摩尔折射率: 109.4644 cm^3
• 极化性: 40.3769 Å^3
• 极化表面积: 61.8 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: 3.31
• LOG S: -4.99
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4