2-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-7-(methylsulfanyl)quinoline

• ChemBase编号: 601257
• 分子式: C22H24ClN3S
• 平均质量: 397.96406
• 单一同位素质量: 397.13794646
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN1CCN(CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN1CCN(CC1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN3S/c1-25-9-11-26(12-10-25)15-18-13-17-5-8-20(27-2)14-21(17)24-22(18)16-3-6-19(23)7-4-16/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: SFKMPGRVKJMXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-7-(methylsulfanyl)quinoline
• IUPAC传统名: 2-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-7-(methylsulfanyl)quinoline
• 别名: 2-(4-chlorophenyl)-3-[(4-methyl-1-piperazinyl)methyl]-7-(methylthio)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2667723
• LogD (pH = 7.4): 4.0100055
• Log P: 5.1847544
• 摩尔折射率: 116.9 cm^3
• 极化性: 48.124767 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.22
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4