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

• ChemBase编号: 478484
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C21H34N2O3/c1-2-26-21-14-17(8-9-20(21)25)15-22-11-12-23(19(16-22)10-13-24)18-6-4-3-5-7-18/h8-9,14,18-19,24-25H,2-7,10-13,15-16H2,1H3
• InChIKey: OZLZYTBOSKOUQK-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-ethoxyphenol
• IUPAC传统名: 4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-ethoxyphenol
• 别名: 4-{[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 10.058624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47591367
• LogD (pH = 7.4): 0.87280464
• Log P: 2.438475
• 摩尔折射率: 105.6856 cm^3
• 极化性: 41.445404 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.65
• LOG S: -1.54
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5