N-({2-[4-(3-chlorophenyl)piperazin-1-yl]-7-fluoroquinolin-3-yl}methyl)cyclopropanamine

• ChemBase编号: 367562
• 分子式: C23H24ClFN4
• 平均质量: 410.9148632
• 单一同位素质量: 410.16735269
• SMILES: c1(nc2c(cc1CNC1CC1)ccc(c2)F)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)c1nc2cc(F)ccc2cc1CNC1CC1
• InChI: InChI=1S/C23H24ClFN4/c24-18-2-1-3-21(13-18)28-8-10-29(11-9-28)23-17(15-26-20-6-7-20)12-16-4-5-19(25)14-22(16)27-23/h1-5,12-14,20,26H,6-11,15H2
• InChIKey: AZSOTLRLXROYOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.356046
• LogD (pH = 7.4): 3.9019203
• Log P: 5.342302
• 摩尔折射率: 116.7504 cm^3
• 极化性: 45.118492 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.28
• LOG S: -6.38
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5