5-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 528139
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)O)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H32N2O3/c1-19(2,3)14-21-9-8-20(13-16(21)7-10-22)12-15-5-6-18(24-4)17(23)11-15/h5-6,11,16,22-23H,7-10,12-14H2,1-4H3
• InChIKey: CHFXHZUHYZQQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.918173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8271044
• LogD (pH = 7.4): 0.7837053
• Log P: 2.0087798
• 摩尔折射率: 98.0651 cm^3
• 极化性: 38.490574 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -0.78
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6