2-(1-methyl-4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 508144
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(N(CC1)C)CCO)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C22H27N3OS/c1-16-5-6-17-13-18(14-25-9-8-24(2)19(15-25)7-10-26)22(23-20(17)12-16)21-4-3-11-27-21/h3-6,11-13,19,26H,7-10,14-15H2,1-2H3
• InChIKey: RVLXILOWCVRNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-methyl-4-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7246002
• LogD (pH = 7.4): 2.4599302
• Log P: 3.6726868
• 摩尔折射率: 112.0953 cm^3
• 极化性: 46.07383 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 2.38
• LOG S: -3.01
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5