ethyl 4-[2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 455047
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C17H20N4O4/c1-2-25-17(24)20-10-8-19(9-11-20)15(22)12-21-7-5-14-13(16(21)23)4-3-6-18-14/h3-7H,2,8-12H2,1H3
• InChIKey: UUTLZFXZHDNUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(5-oxo-1,6-naphthyridin-6-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(5-oxo-1,6-naphthyridin-6(5H)-yl)acetyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 16.268673
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2705625
• LogD (pH = 7.4): -0.26763713
• Log P: -0.2675997
• 摩尔折射率: 90.1222 cm^3
• 极化性: 34.091225 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.7
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4