2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 727438
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C16H23N3O4/c1-17(10-11-18-8-4-3-7-14(18)20)15(21)12-19-9-5-6-13(23-2)16(19)22/h5-6,9H,3-4,7-8,10-12H2,1-2H3
• InChIKey: HPSCSVULZQBDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.312578
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.85795575
• LogD (pH = 7.4): -0.8579557
• Log P: -0.8579557
• 摩尔折射率: 87.1474 cm^3
• 极化性: 32.63724 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.36
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6