ethyl 1-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 645201
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(C)cccc3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccccc1C
• InChI: InChI=1S/C27H30N2O4/c1-4-33-26(32)27(16-20-11-6-5-10-19(20)2)14-9-15-29(18-27)25(31)22-17-28(3)23-13-8-7-12-21(23)24(22)30/h5-8,10-13,17H,4,9,14-16,18H2,1-3H3
• InChIKey: DXGPCMBZUAQAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-4-oxoquinoline-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(1-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3930387
• LogD (pH = 7.4): 4.3930435
• Log P: 4.3930435
• 摩尔折射率: 128.9272 cm^3
• 极化性: 48.92862 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.08
• LOG S: -4.77
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4