2-{4-[(3,5-dimethylphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 449379
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: N1(C(CN(Cc2cc(cc(c2)C)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H34N2O/c1-16-10-17(2)12-18(11-16)13-21-7-8-22(15-20(3,4)5)19(14-21)6-9-23/h10-12,19,23H,6-9,13-15H2,1-5H3
• InChIKey: MPPKHPANNQCGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethylphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dimethylphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-dimethylbenzyl)-1-(2,2-dimethylpropyl)-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): 0.5942328
• LogD (pH = 7.4): 2.144687
• Log P: 3.8405337
• 摩尔折射率: 99.7034 cm^3
• 极化性: 38.938896 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -1.99
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6