2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-(piperidin-4-yl)acetamide

• ChemBase编号: 707065
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(C1CCNCC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C1CCNCC1)C
• InChI: InChI=1S/C14H21N3O3/c1-16(11-5-7-15-8-6-11)13(18)10-17-9-3-4-12(20-2)14(17)19/h3-4,9,11,15H,5-8,10H2,1-2H3
• InChIKey: IUKMXXOERCFUJL-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-(piperidin-4-yl)acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-(piperidin-4-yl)acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 16.290953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.351474
• LogD (pH = 7.4): -3.666589
• Log P: -1.131308
• 摩尔折射率: 77.5172 cm^3
• 极化性: 29.23569 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.0
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4