ethyl 1-{[4-(ethoxycarbonyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazol-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 649340
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: n1(c(c(cn1)C(=O)OCC)CN1CC(C(=O)OCC)CCC1)c1cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC(C1)C(=O)OCC)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C25H30N4O5/c1-4-33-24(31)17-9-8-12-28(15-17)16-22-19(25(32)34-5-2)14-26-29(22)21-13-23(30)27(3)20-11-7-6-10-18(20)21/h6-7,10-11,13-14,17H,4-5,8-9,12,15-16H2,1-3H3
• InChIKey: GRENPEIBBOQHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(ethoxycarbonyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazol-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[4-(ethoxycarbonyl)-2-(1-methyl-2-oxoquinolin-4-yl)pyrazol-3-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[4-(ethoxycarbonyl)-1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-1H-pyrazol-5-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9937524
• LogD (pH = 7.4): 1.9968767
• Log P: 2.0504482
• 摩尔折射率: 139.9272 cm^3
• 极化性: 48.819878 Å^3
• 极化表面积: 93.97 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: 8
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.16
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5