ethyl 4-({[7-chloro-2-oxo-1-(2-phenoxyethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 794951
• 分子式: C26H30ClN3O4
• 平均质量: 483.9871
• 单一同位素质量: 483.19248414
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCOc1ccccc1)CNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl
• InChI: InChI=1S/C26H30ClN3O4/c1-2-33-26(32)29-12-10-22(11-13-29)28-18-20-16-19-8-9-21(27)17-24(19)30(25(20)31)14-15-34-23-6-4-3-5-7-23/h3-9,16-17,22,28H,2,10-15,18H2,1H3
• InChIKey: WGGDCXRQTFNJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[7-chloro-2-oxo-1-(2-phenoxyethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[7-chloro-2-oxo-1-(2-phenoxyethyl)quinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[7-chloro-2-oxo-1-(2-phenoxyethyl)-1,2-dihydro-3-quinolinyl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3082351
• LogD (pH = 7.4): 1.7222306
• Log P: 3.3795803
• 摩尔折射率: 132.4105 cm^3
• 极化性: 51.252945 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.2
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7