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

• ChemBase编号: 456782
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(CN(Cc2c(c3occc3)cccc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C22H32N2O2/c1-22(2,3)17-24-12-11-23(16-19(24)10-13-25)15-18-7-4-5-8-20(18)21-9-6-14-26-21/h4-9,14,19,25H,10-13,15-17H2,1-3H3
• InChIKey: MYCGMZPQQYWQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27814767
• LogD (pH = 7.4): 1.8314618
• Log P: 3.521163
• 摩尔折射率: 107.1481 cm^3
• 极化性: 43.240215 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -2.19
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7