2-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 721977
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2c(O)cccc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccccc1O
• InChI: InChI=1S/C20H32N2O2/c23-13-10-19-16-21(15-18-8-4-5-9-20(18)24)11-12-22(19)14-17-6-2-1-3-7-17/h4-5,8-9,17,19,23-24H,1-3,6-7,10-16H2
• InChIKey: HDERCHWRZADXIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.491796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32822755
• LogD (pH = 7.4): 1.077171
• Log P: 2.0099833
• 摩尔折射率: 99.2046 cm^3
• 极化性: 38.93655 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -1.59
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6