2-[4-(cyclohexylmethyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 412397
• 分子式: C18H36N2O
• 平均质量: 296.49124
• 单一同位素质量: 296.28276378
• SMILES: N1(C(CN(CC2CCCCC2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)CC1CCCCC1
• InChI: InChI=1S/C18H36N2O/c1-18(2,3)15-20-11-10-19(14-17(20)9-12-21)13-16-7-5-4-6-8-16/h16-17,21H,4-15H2,1-3H3
• InChIKey: VISXZZQCSWXEJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16093104
• LogD (pH = 7.4): 1.2101842
• Log P: 3.2035012
• 摩尔折射率: 90.7534 cm^3
• 极化性: 36.118763 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -1.83
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6