ethyl 1-(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)piperidine-3-carboxylate

• ChemBase编号: 34179
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: c1c(ccc2c1c(c(c(=O)[nH]2)N1CC(CCC1)C(=O)OCC)c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C23H23ClN2O3/c1-2-29-23(28)16-9-6-12-26(14-16)21-20(15-7-4-3-5-8-15)18-13-17(24)10-11-19(18)25-22(21)27/h3-5,7-8,10-11,13,16H,2,6,9,12,14H2,1H3,(H,25,27)
• InChIKey: CIDGDAUYKPNPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)piperidine-3-carboxylate
• 别名: Ethyl 1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) piperidine-3-carboxylate

登记号

• MDL号: MFCD04222051
• PubChem SID: 160997486
• PubChem CID: 2958762

理论计算性质

• Acid pKa: 12.6229105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.27101
• LogD (pH = 7.4): 4.2973795
• Log P: 4.297729
• 摩尔折射率: 125.0765 cm^3
• 极化性: 43.50434 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false