2-[4-(6,8-dimethylquinolin-4-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 753424
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: c12c(N3CC(N(Cc4cscc4)CC3)CCO)ccnc1c(cc(c2)C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)c1ccnc2c1cc(C)cc2C
• InChI: InChI=1S/C22H27N3OS/c1-16-11-17(2)22-20(12-16)21(3-6-23-22)25-8-7-24(19(14-25)4-9-26)13-18-5-10-27-15-18/h3,5-6,10-12,15,19,26H,4,7-9,13-14H2,1-2H3
• InChIKey: FICCLHIXVHNFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6,8-dimethylquinolin-4-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(6,8-dimethylquinolin-4-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(6,8-dimethyl-4-quinolinyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3102929
• LogD (pH = 7.4): 2.639463
• Log P: 4.0474467
• 摩尔折射率: 113.0867 cm^3
• 极化性: 44.171158 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: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.12
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5