ethyl 4-(3-cyano-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridin-6-yl)piperidine-1-carboxylate

• ChemBase编号: 487108
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H18N4O4/c1-2-25-17(24)20-6-3-12(4-7-20)21-8-5-14-13(16(21)23)9-11(10-18)15(22)19-14/h5,8-9,12H,2-4,6-7H2,1H3,(H,19,22)
• InChIKey: BONKDFCEOJVINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-cyano-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridin-6-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-cyano-2,5-dioxo-1H-1,6-naphthyridin-6-yl)piperidine-1-carboxylate
• 别名: ethyl 4-(3-cyano-2,5-dioxo-1,5-dihydro-1,6-naphthyridin-6(2H)-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 8.840426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74971217
• LogD (pH = 7.4): -0.76321757
• Log P: -0.74953645
• 摩尔折射率: 90.7578 cm^3
• 极化性: 33.39217 Å^3
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.41
• 极化表面积: 108.19 Å^2
• 可自由旋转的化学键: 3