ethyl 1-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 560124
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H30N2O4/c1-2-32-25(31)26(13-12-19-8-4-3-5-9-19)14-16-28(17-15-26)24(30)21-18-23(29)27-22-11-7-6-10-20(21)22/h3-11,21H,2,12-18H2,1H3,(H,27,29)
• InChIKey: DXYNLQNPXQKXGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5345411
• LogD (pH = 7.4): 3.534541
• Log P: 3.5345411
• 摩尔折射率: 123.739 cm^3
• 极化性: 47.414005 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.51
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5