1-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 421423
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)(C)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCC(NC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C17H23ClN2O3/c1-17(2,11-21)19-16(23)13-5-8-15(22)20(10-13)9-12-3-6-14(18)7-4-12/h3-4,6-7,13,21H,5,8-11H2,1-2H3,(H,19,23)
• InChIKey: DEZISGJPGIDEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(2-hydroxy-1,1-dimethylethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.688273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2195882
• LogD (pH = 7.4): 1.2195882
• Log P: 1.2195883
• 摩尔折射率: 89.3271 cm^3
• 极化性: 34.78959 Å^3
• 极化表面积: 69.64 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: 1.6
• LOG S: -3.08
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5