methyl 2-(7-chloro-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate

• ChemBase编号: 365395
• 分子式: C23H23ClFN3O3
• 平均质量: 443.8984232
• 单一同位素质量: 443.14119751
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN1CCN(c2c(F)cccc2)CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN2CCN(CC2)c2ccccc2F)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C23H23ClFN3O3/c1-31-22(29)15-28-21-13-18(24)7-6-16(21)12-17(23(28)30)14-26-8-10-27(11-9-26)20-5-3-2-4-19(20)25/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: PPHBIVPFRNGEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-chloro-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(7-chloro-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-2-oxoquinolin-1-yl)acetate
• 别名: methyl [7-chloro-3-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-2-oxo-1(2H)-quinolinyl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6965462
• LogD (pH = 7.4): 3.1831272
• Log P: 3.393598
• 摩尔折射率: 118.6772 cm^3
• 极化性: 44.74746 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.5
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5