ethyl 1-({6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 434663
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN1CCC(C(=O)OCC)CC1)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc2cc(C)ccc2n(c1=O)Cc1ccccc1C
• InChI: InChI=1S/C27H32N2O3/c1-4-32-27(31)21-11-13-28(14-12-21)17-24-16-23-15-19(2)9-10-25(23)29(26(24)30)18-22-8-6-5-7-20(22)3/h5-10,15-16,21H,4,11-14,17-18H2,1-3H3
• InChIKey: TUVOKUWLPORQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({6-methyl-1-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({6-methyl-1-[(2-methylphenyl)methyl]-2-oxoquinolin-3-yl}methyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[6-methyl-1-(2-methylbenzyl)-2-oxo-1,2-dihydro-3-quinolinyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2063618
• LogD (pH = 7.4): 3.9622147
• Log P: 4.6118627
• 摩尔折射率: 128.8483 cm^3
• 极化性: 49.256477 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 4.22
• LOG S: -4.7
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5