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

• ChemBase编号: 698015
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C21H34N2O3/c1-2-26-20-10-6-7-17(21(20)25)15-22-12-13-23(19(16-22)11-14-24)18-8-4-3-5-9-18/h6-7,10,18-19,24-25H,2-5,8-9,11-16H2,1H3
• InChIKey: HWSNVCUOLGTTPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.85575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44869375
• LogD (pH = 7.4): 0.9594393
• Log P: 2.1368144
• 摩尔折射率: 105.6856 cm^3
• 极化性: 41.44564 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: 3.6
• LOG S: -1.9
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5