4-(hydroxymethyl)-N-(3-methoxyphenyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide

• ChemBase编号: 411753
• 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)Nc1cc(OC)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c1-30-18-7-4-6-17(13-18)26-20(29)27-11-9-21(15-28,10-12-27)14-16-5-2-3-8-19(16)22(23,24)25/h2-8,13,28H,9-12,14-15H2,1H3,(H,26,29)
• InChIKey: ZKCDKHXILCLIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-(3-methoxyphenyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-(3-methoxyphenyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• 别名: 4-(hydroxymethyl)-N-(3-methoxyphenyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.002779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7799737
• LogD (pH = 7.4): 3.7799728
• Log P: 3.7799737
• 摩尔折射率: 109.4644 cm^3
• 极化性: 40.37562 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: -4.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4