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

• ChemBase编号: 383858
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)OC)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C21H36N2O4/c1-21(2,3)15-23-11-10-22(14-17(23)9-12-24)13-16-7-8-18(25-4)20(27-6)19(16)26-5/h7-8,17,24H,9-15H2,1-6H3
• InChIKey: DMHGUYGQBPSKBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7792634
• LogD (pH = 7.4): 0.87692297
• Log P: 2.3406773
• 摩尔折射率: 109.0106 cm^3
• 极化性: 42.92242 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -1.37
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6