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

• ChemBase编号: 661212
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC1CCN(C(=O)OCC)CC1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2ccc(cc2n(c1=O)Cc1cccnc1)F
• InChI: InChI=1S/C24H27FN4O3/c1-2-32-24(31)28-10-7-21(8-11-28)27-15-19-12-18-5-6-20(25)13-22(18)29(23(19)30)16-17-4-3-9-26-14-17/h3-6,9,12-14,21,27H,2,7-8,10-11,15-16H2,1H3
• InChIKey: PSOKOAVXBGHBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[7-fluoro-2-oxo-1-(pyridin-3-ylmethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[7-fluoro-2-oxo-1-(pyridin-3-ylmethyl)quinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[7-fluoro-2-oxo-1-(3-pyridinylmethyl)-1,2-dihydro-3-quinolinyl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3649027
• LogD (pH = 7.4): 0.11469496
• Log P: 1.7809886
• 摩尔折射率: 119.7256 cm^3
• 极化性: 45.633476 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.78
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5