4-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}-2,6-dimethylphenol

• ChemBase编号: 830489
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C(CN(Cc2cc(c(c(c2)C)O)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C19H32N2O2/c1-14(2)11-21-7-6-20(13-18(21)5-8-22)12-17-9-15(3)19(23)16(4)10-17/h9-10,14,18,22-23H,5-8,11-13H2,1-4H3
• InChIKey: ZXPUONGYKKDBMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.25036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13084117
• LogD (pH = 7.4): 1.3599265
• Log P: 2.8886318
• 摩尔折射率: 97.2862 cm^3
• 极化性: 37.67047 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: 3.77
• LOG S: -1.12
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5