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

• ChemBase编号: 512245
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: N1(C(CN(Cc2cc(c(cc2)C)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H34N2O/c1-16-6-7-18(12-17(16)2)13-21-9-10-22(15-20(3,4)5)19(14-21)8-11-23/h6-7,12,19,23H,8-11,13-15H2,1-5H3
• InChIKey: YPKCDBZOFAVJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethylphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-dimethylphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3,4-dimethylbenzyl)-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 摩尔折射率: 99.7034 cm^3
• 极化性: 38.938763 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
• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60177404
• LogD (pH = 7.4): 2.1599653
• Log P: 3.8405337

Provided by Chembridge

• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -1.8