2-[1-(2-methylpropyl)-4-(3,3,5,5-tetramethylcyclohexyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 753670
• 分子式: C20H40N2O
• 平均质量: 324.5444
• 单一同位素质量: 324.31406391
• SMILES: N1(C2CC(CC(C2)(C)C)(C)C)CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C20H40N2O/c1-16(2)13-21-8-9-22(14-17(21)7-10-23)18-11-19(3,4)15-20(5,6)12-18/h16-18,23H,7-15H2,1-6H3
• InChIKey: QPXVVAMOSZUEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-(3,3,5,5-tetramethylcyclohexyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-(3,3,5,5-tetramethylcyclohexyl)piperazin-2-yl]ethanol
• 别名: 2-[1-isobutyl-4-(3,3,5,5-tetramethylcyclohexyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20138064
• LogD (pH = 7.4): 1.0697547
• Log P: 3.68462
• 摩尔折射率: 99.6719 cm^3
• 极化性: 39.80997 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -2.52
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4