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

• ChemBase编号: 838154
• 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)Cc1ncccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2ccc(cc2n(c1=O)Cc1ccccn1)F
• InChI: InChI=1S/C24H27FN4O3/c1-2-32-24(31)28-11-8-20(9-12-28)27-15-18-13-17-6-7-19(25)14-22(17)29(23(18)30)16-21-5-3-4-10-26-21/h3-7,10,13-14,20,27H,2,8-9,11-12,15-16H2,1H3
• InChIKey: SIVVQAHZRSHWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[7-fluoro-2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[7-fluoro-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[7-fluoro-2-oxo-1-(2-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): -1.2287318
• LogD (pH = 7.4): 0.19710797
• Log P: 1.8624604
• 摩尔折射率: 119.2034 cm^3
• 极化性: 45.63426 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: -5.44
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5