3-[(4-methanesulfonylpiperazin-1-yl)methyl]-8-methyl-2-(thiophen-2-yl)quinoline

• ChemBase编号: 734029
• 分子式: C20H23N3O2S2
• 平均质量: 401.54552
• 单一同位素质量: 401.12316899
• SMILES: S(=O)(=O)(N1CCN(Cc2c(nc3c(c2)cccc3C)c2sccc2)CC1)C
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H23N3O2S2/c1-15-5-3-6-16-13-17(20(21-19(15)16)18-7-4-12-26-18)14-22-8-10-23(11-9-22)27(2,24)25/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: DMOJXEAGZKHECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methanesulfonylpiperazin-1-yl)methyl]-8-methyl-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 3-[(4-methanesulfonylpiperazin-1-yl)methyl]-8-methyl-2-(thiophen-2-yl)quinoline
• 别名: 8-methyl-3-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-2-(2-thienyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7590659
• LogD (pH = 7.4): 2.8892407
• Log P: 2.9649951
• 摩尔折射率: 109.1396 cm^3
• 极化性: 45.483097 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.88
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3