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

• ChemBase编号: 611726
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN1CCN(CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN1CCN(CC1)C
• InChI: InChI=1S/C23H27N3OS/c1-25-9-11-26(12-10-25)16-19-13-17-7-8-21(28-3)15-22(17)24-23(19)18-5-4-6-20(14-18)27-2/h4-8,13-15H,9-12,16H2,1-3H3
• InChIKey: OHBCAYPQFUDTQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.505572
• LogD (pH = 7.4): 3.2489126
• Log P: 4.4230385
• 摩尔折射率: 118.5584 cm^3
• 极化性: 48.817085 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.5
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5