2-(3-chlorophenyl)-2-hydroxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide

• ChemBase编号: 773233
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C(=O)(NC1CCN(C(=O)C(C)C)CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: O=C(C(c1cccc(c1)Cl)O)NC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C17H23ClN2O3/c1-11(2)17(23)20-8-6-14(7-9-20)19-16(22)15(21)12-4-3-5-13(18)10-12/h3-5,10-11,14-15,21H,6-9H2,1-2H3,(H,19,22)
• InChIKey: XTFOIAFBDONALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
• 别名: 2-(3-chlorophenyl)-2-hydroxy-N-(1-isobutyrylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.372177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.413836
• LogD (pH = 7.4): 1.4138317
• Log P: 1.4138364
• 摩尔折射率: 89.1512 cm^3
• 极化性: 34.787216 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.26
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4