1-[2-(4-chlorophenyl)ethyl]-N-(2-hydroxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 722710
• 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)N(CCO)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H23ClN2O3/c1-19(10-11-21)17(23)14-4-7-16(22)20(12-14)9-8-13-2-5-15(18)6-3-13/h2-3,5-6,14,21H,4,7-12H2,1H3
• InChIKey: CEYIXXAAKOJUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-(2-hydroxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-(2-hydroxyethyl)-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-(2-hydroxyethyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0347737
• LogD (pH = 7.4): 1.034774
• Log P: 1.034774
• 摩尔折射率: 89.9218 cm^3
• 极化性: 34.791553 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.78
• LOG S: -2.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6