({2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl}methyl)[(3,4-dimethoxyphenyl)methyl]amine

• ChemBase编号: 452706
• 分子式: C29H30ClFN4O2
• 平均质量: 521.0255032
• 单一同位素质量: 520.20413212
• SMILES: c1(nc2c(cc1CNCc1cc(c(cc1)OC)OC)ccc(c2)F)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1cc(CNCc2cc3ccc(cc3nc2N2CCN(CC2)c2cccc(c2)Cl)F)ccc1OC
• InChI: InChI=1S/C29H30ClFN4O2/c1-36-27-9-6-20(14-28(27)37-2)18-32-19-22-15-21-7-8-24(31)17-26(21)33-29(22)35-12-10-34(11-13-35)25-5-3-4-23(30)16-25/h3-9,14-17,32H,10-13,18-19H2,1-2H3
• InChIKey: SSBNEPKQVAHWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl}methyl)[(3,4-dimethoxyphenyl)methyl]amine
• IUPAC传统名: ({2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl}methyl)[(3,4-dimethoxyphenyl)methyl]amine
• 别名: ({2-[4-(3-chlorophenyl)-1-piperazinyl]-7-fluoro-3-quinolinyl}methyl)(3,4-dimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5981133
• LogD (pH = 7.4): 5.3142886
• Log P: 6.2858677
• 摩尔折射率: 147.0782 cm^3
• 极化性: 56.79137 Å^3
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.75
• LOG S: -6.56
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 6