2-[1-(2,2-dimethylpropyl)-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 496746
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H30N2O/c1-20(2,3)17-22-14-13-21(16-19(22)11-15-23)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,19,23H,11-17H2,1-3H3
• InChIKey: DLJPAIPAHXZAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(2,2-dimethylpropyl)-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Log P: 3.287535
• 摩尔折射率: 95.2529 cm^3
• 极化性: 37.986443 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 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): 0.12293211
• LogD (pH = 7.4): 1.7474865

Provided by Chembridge

• Log P: 2.45
• LOG S: -2.34
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1