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

• ChemBase编号: 407124
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H34N2O2/c1-16-12-17(6-7-19(16)24-5)13-21-9-10-22(15-20(2,3)4)18(14-21)8-11-23/h6-7,12,18,23H,8-11,13-15H2,1-5H3
• InChIKey: OCQTUHHROLVADW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.047840193
• LogD (pH = 7.4): 1.531433
• Log P: 3.1694412
• 摩尔折射率: 101.1254 cm^3
• 极化性: 39.666355 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -1.38
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6