2-[1-(2,2-dimethylpropyl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 533531
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N1(C(CN(Cc2cc(c(cc2C)OC)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H36N2O2/c1-16-12-20(25-6)17(2)11-18(16)13-22-8-9-23(15-21(3,4)5)19(14-22)7-10-24/h11-12,19,24H,7-10,13-15H2,1-6H3
• InChIKey: ZLWAVTPYVYWVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(2,2-dimethylpropyl)-4-(4-methoxy-2,5-dimethylbenzyl)-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): 0.452059
• LogD (pH = 7.4): 2.0185165
• Log P: 3.6828625
• 摩尔折射率: 106.1666 cm^3
• 极化性: 41.432354 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: 4.72
• LOG S: -2.31
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6