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

• ChemBase编号: 572010
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(=O)(N1CCC(Cc2c(Cl)cccc2)(CC1)CO)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O2/c1-2-17-7-4-6-10-20(17)24-21(27)25-13-11-22(16-26,12-14-25)15-18-8-3-5-9-19(18)23/h3-10,26H,2,11-16H2,1H3,(H,24,27)
• InChIKey: NEOOHYHNZLSIHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.524934
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6218314
• LogD (pH = 7.4): 4.621831
• Log P: 4.6218314
• 摩尔折射率: 111.4745 cm^3
• 极化性: 42.267246 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: 3.5
• LOG S: -4.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4