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

• ChemBase编号: 719510
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C19H32N2O4/c1-14(2)11-21-7-6-20(13-16(21)5-8-22)12-15-9-17(24-3)19(23)18(10-15)25-4/h9-10,14,16,22-23H,5-8,11-13H2,1-4H3
• InChIKey: NSQVJWQSIXGHHX-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-dimethoxyphenol
• IUPAC传统名: 4-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.544364
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.412615
• LogD (pH = 7.4): 0.14716321
• Log P: 1.3090827
• 摩尔折射率: 100.1302 cm^3
• 极化性: 39.168533 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -0.24
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 5