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

• ChemBase编号: 458317
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2cc(c(c(c2)C)O)C)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C20H32N2O2/c1-15(2)5-7-22-9-8-21(14-19(22)6-10-23)13-18-11-16(3)20(24)17(4)12-18/h5,11-12,19,23-24H,6-10,13-14H2,1-4H3
• InChIKey: NIVGVCYETHOTDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.218468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38291776
• LogD (pH = 7.4): 2.1309445
• Log P: 3.127276
• 摩尔折射率: 102.6602 cm^3
• 极化性: 39.2775 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: 4.02
• LOG S: -1.59
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6