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

• ChemBase编号: 423569
• 分子式: C25H27ClFN3O3
• 平均质量: 471.9515832
• 单一同位素质量: 471.17249764
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC1CCN(C(=O)OCC)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2ccc(cc2n(c1=O)Cc1ccccc1Cl)F
• InChI: InChI=1S/C25H27ClFN3O3/c1-2-33-25(32)29-11-9-21(10-12-29)28-15-19-13-17-7-8-20(27)14-23(17)30(24(19)31)16-18-5-3-4-6-22(18)26/h3-8,13-14,21,28H,2,9-12,15-16H2,1H3
• InChIKey: MNTBKTDDZWWBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({1-[(2-chlorophenyl)methyl]-7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({1-[(2-chlorophenyl)methyl]-7-fluoro-2-oxoquinolin-3-yl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(2-chlorobenzyl)-7-fluoro-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): 0.5286711
• LogD (pH = 7.4): 1.937415
• Log P: 3.6027057
• 摩尔折射率: 126.6873 cm^3
• 极化性: 48.410088 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: 4.01
• LOG S: -5.92
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5