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

• ChemBase编号: 362654
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(C(CN(Cc2c(O)cccc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccccc1O
• InChI: InChI=1S/C17H28N2O2/c1-14(2)11-19-9-8-18(13-16(19)7-10-20)12-15-5-3-4-6-17(15)21/h3-6,14,16,20-21H,7-13H2,1-2H3
• InChIKey: WVLJEROPSPSBMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.417921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1141615
• LogD (pH = 7.4): 0.40954712
• Log P: 1.2612801
• 摩尔折射率: 87.2038 cm^3
• 极化性: 34.137245 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: 2.83
• LOG S: -0.66
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5