ethyl 4-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)piperidine-1-carboxylate

• ChemBase编号: 515316
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C19H25N3O5/c1-3-27-19(25)22-8-6-12(7-9-22)20-18(24)15-11-17(23)21-16-5-4-13(26-2)10-14(15)16/h4-5,10,12,15H,3,6-9,11H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: WKCQWXGURDPLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.1724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22822507
• LogD (pH = 7.4): 0.22822504
• Log P: 0.22822511
• 摩尔折射率: 99.7024 cm^3
• 极化性: 37.863293 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.5
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5