2-(2-chlorophenyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-2-hydroxyacetamide

• ChemBase编号: 840200
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: c1(C(C(=O)NCC2(N(C)C)CCCCC2)O)c(Cl)cccc1
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C17H25ClN2O2/c1-20(2)17(10-6-3-7-11-17)12-19-16(22)15(21)13-8-4-5-9-14(13)18/h4-5,8-9,15,21H,3,6-7,10-12H2,1-2H3,(H,19,22)
• InChIKey: QTKKFDUBMDOJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-2-hydroxyacetamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-2-hydroxyacetamide
• 别名: 2-(2-chlorophenyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.252854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7195609
• LogD (pH = 7.4): 0.5870372
• Log P: 2.6582975
• 摩尔折射率: 89.1504 cm^3
• 极化性: 35.07688 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5