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

• ChemBase编号: 329869
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(Cc2c(O)cccc2OC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C20H32N2O3/c1-25-20-9-5-8-19(24)18(20)15-21-11-12-22(17(14-21)10-13-23)16-6-3-2-4-7-16/h5,8-9,16-17,23-24H,2-4,6-7,10-15H2,1H3
• InChIKey: VIQNCOFUJLZDGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.459914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7553045
• LogD (pH = 7.4): 0.7167013
• Log P: 1.605529
• 摩尔折射率: 100.937 cm^3
• 极化性: 39.601887 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -1.41
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5