ethyl 1-{[1-(2-methoxyethyl)-2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 502413
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)CCC1)CCOC)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: COCCn1c(=O)c(CN2CCCC(C2)C(=O)OCC)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C24H32N2O4/c1-3-30-24(28)19-8-5-9-25(15-19)16-21-13-20-12-17-6-4-7-18(17)14-22(20)26(23(21)27)10-11-29-2/h12-14,19H,3-11,15-16H2,1-2H3
• InChIKey: HBOKUCNRQOMABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(2-methoxyethyl)-2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[1-(2-methoxyethyl)-2-oxo-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(2-methoxyethyl)-2-oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23462826
• LogD (pH = 7.4): 2.0046365
• Log P: 2.9771645
• 摩尔折射率: 117.924 cm^3
• 极化性: 45.144695 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.0
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5