4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,6-dimethylphenol

• ChemBase编号: 676214
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(Cc2cc(c(c(c2)C)O)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C21H34N2O2/c1-16-12-18(13-17(2)21(16)25)14-22-9-10-23(20(15-22)8-11-24)19-6-4-3-5-7-19/h12-13,19-20,24-25H,3-11,14-15H2,1-2H3
• InChIKey: UGUMZYSJRBMBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,6-dimethylphenol
• IUPAC传统名: 4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,6-dimethylphenol
• 别名: 4-{[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.289366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32812545
• LogD (pH = 7.4): 1.6167707
• Log P: 3.3866005
• 摩尔折射率: 104.5562 cm^3
• 极化性: 40.625385 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -1.86
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5