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

• ChemBase编号: 658457
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNC1CCN(C(=O)OCC)CC1)CC(=C)Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2ccc(cc2n(c1=O)CC(=C)Cl)C
• InChI: InChI=1S/C22H28ClN3O3/c1-4-29-22(28)25-9-7-19(8-10-25)24-13-18-12-17-6-5-15(2)11-20(17)26(21(18)27)14-16(3)23/h5-6,11-12,19,24H,3-4,7-10,13-14H2,1-2H3
• InChIKey: PGJUANGAXDOFIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46349514
• LogD (pH = 7.4): 0.94051355
• Log P: 2.6129203
• 摩尔折射率: 115.9736 cm^3
• 极化性: 44.30819 Å^3
• 极化表面积: 61.88 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: 3.37
• LOG S: -5.36
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5