ethyl 1-{[1-(7-chloroquinolin-4-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 389201
• 分子式: C24H27ClN4O4
• 平均质量: 470.94858
• 单一同位素质量: 470.17208304
• SMILES: c1(n(ncc1C(=O)OCC)c1c2c(cc(cc2)Cl)ncc1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)C(=O)OCC)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C24H27ClN4O4/c1-3-32-23(30)16-8-11-28(12-9-16)15-22-19(24(31)33-4-2)14-27-29(22)21-7-10-26-20-13-17(25)5-6-18(20)21/h5-7,10,13-14,16H,3-4,8-9,11-12,15H2,1-2H3
• InChIKey: MIPOFWPGKHZTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(7-chloroquinolin-4-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(7-chloroquinolin-4-yl)-4-(ethoxycarbonyl)pyrazol-3-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(7-chloro-4-quinolinyl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3724904
• LogD (pH = 7.4): 3.5674438
• Log P: 3.6182592
• 摩尔折射率: 126.2395 cm^3
• 极化性: 50.2905 Å^3
• 极化表面积: 86.55 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: 4.58
• LOG S: -5.29
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5