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

• ChemBase编号: 378061
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)O)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C20H32N2O3/c1-25-19-9-5-6-16(20(19)24)14-21-11-12-22(18(15-21)10-13-23)17-7-3-2-4-8-17/h5-6,9,17-18,23-24H,2-4,7-8,10-15H2,1H3
• InChIKey: PXLJPWLJBFSGLN-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-methoxyphenol
• IUPAC传统名: 2-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-{[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.864921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8061348
• LogD (pH = 7.4): 0.60104954
• Log P: 1.7842455
• 摩尔折射率: 100.937 cm^3
• 极化性: 39.60316 Å^3

Provided by Chembridge

• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -1.33