2-[1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 437621
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(C(CN(Cc2c(C)cccc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccccc1C
• InChI: InChI=1S/C19H32N2O/c1-16-7-5-6-8-17(16)13-20-10-11-21(15-19(2,3)4)18(14-20)9-12-22/h5-8,18,22H,9-15H2,1-4H3
• InChIKey: IQBDHSHODVZGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(2,2-dimethylpropyl)-4-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

Provided by Chembridge

• LOG S: -1.67
• 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: 4.3

JChem

• 摩尔折射率: 94.6622 cm^3
• 极化性: 37.172985 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): 0.08619193
• LogD (pH = 7.4): 1.6433134
• Log P: 3.3271124