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

• ChemBase编号: 740346
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(CC(C)(C)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)CC(C)(C)C
• InChI: InChI=1S/C20H34N2O3/c1-20(2,3)15-21-7-8-22(17(14-21)6-9-23)13-16-10-18(24-4)12-19(11-16)25-5/h10-12,17,23H,6-9,13-15H2,1-5H3
• InChIKey: SIEPOPAEBSPSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5959142
• LogD (pH = 7.4): 1.0760714
• Log P: 2.4983485
• 摩尔折射率: 102.5474 cm^3
• 极化性: 40.40453 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -1.1
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6