2-[1-(2,2-dimethylpropyl)-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 473840
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: N1(C(CN(Cc2ccc(SC)cc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H32N2OS/c1-19(2,3)15-21-11-10-20(14-17(21)9-12-22)13-16-5-7-18(23-4)8-6-16/h5-8,17,22H,9-15H2,1-4H3
• InChIKey: YOFZKULZUAEGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[4-(methylthio)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24663062
• LogD (pH = 7.4): 1.8461105
• Log P: 3.4419081
• 摩尔折射率: 102.3799 cm^3
• 极化性: 40.282486 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -1.85
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6