N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 838365
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1(c(=O)cccc1)CC(=O)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1ccccc1=O)C1CCN(CC1)C
• InChI: InChI=1S/C16H25N3O3/c1-17-9-6-14(7-10-17)19(11-12-22-2)16(21)13-18-8-4-3-5-15(18)20/h3-5,8,14H,6-7,9-13H2,1-2H3
• InChIKey: YNAFGJCJNVYWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.2379
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5065515
• LogD (pH = 7.4): -1.7495466
• Log P: -0.6612386
• 摩尔折射率: 87.1368 cm^3
• 极化性: 32.90776 Å^3
• 极化表面积: 53.09 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: -0.09
• LOG S: -2.67
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6