N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 473498
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CCCCC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O3/c1-15-6-8-16(9-7-15)13-20(11-12-23-2)18(22)14-19-10-4-3-5-17(19)21/h6-9H,3-5,10-14H2,1-2H3
• InChIKey: GDOSZHRIRSSKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-(4-methylbenzyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.408901
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3979472
• LogD (pH = 7.4): 1.3979473
• Log P: 1.3979473
• 摩尔折射率: 90.1531 cm^3
• 极化性: 34.730476 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: 1.99
• LOG S: -3.22
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7