ethyl 4-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 480127
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C15H21N3O4/c1-3-12-9-11(10-13(19)16-12)14(20)17-5-7-18(8-6-17)15(21)22-4-2/h9-10H,3-8H2,1-2H3,(H,16,19)
• InChIKey: ZPENGNCPJWRQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.93792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13296898
• LogD (pH = 7.4): -0.1330781
• Log P: -0.1329666
• 摩尔折射率: 82.6967 cm^3
• 极化性: 30.807112 Å^3
• 极化表面积: 78.95 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: -0.43
• LOG S: -2.38
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4