N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 530970
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CCCCC1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-23-11-10-20(12-14-6-2-3-7-15(14)18)17(22)13-19-9-5-4-8-16(19)21/h2-3,6-7H,4-5,8-13H2,1H3
• InChIKey: SQSUJGZBQFQPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(2-chlorobenzyl)-N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.408373
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4885706
• LogD (pH = 7.4): 1.4885706
• Log P: 1.4885706
• 摩尔折射率: 89.9167 cm^3
• 极化性: 34.864468 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7