ethyl 3-[(2-methylphenyl)methyl]-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 713987
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(C)cccc3)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc2CCCCc2[nH]c1=O)Cc1ccccc1C
• InChI: InChI=1S/C26H32N2O4/c1-3-32-25(31)26(16-20-11-5-4-9-18(20)2)13-8-14-28(17-26)24(30)21-15-19-10-6-7-12-22(19)27-23(21)29/h4-5,9,11,15H,3,6-8,10,12-14,16-17H2,1-2H3,(H,27,29)
• InChIKey: QXINEBYSEBPHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.963465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.57284
• LogD (pH = 7.4): 3.572737
• Log P: 3.5728421
• 摩尔折射率: 125.1429 cm^3
• 极化性: 47.597466 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.49
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 4