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

• ChemBase编号: 452462
• 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)O)OC)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H32N2O3/c1-15(2)6-8-21-10-9-20(14-17(21)7-11-22)13-16-4-5-18(23)19(12-16)24-3/h4-5,12,15,17,22-23H,6-11,13-14H2,1-3H3
• InChIKey: DTZNEAACYFKSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.005471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9218193
• LogD (pH = 7.4): 0.60343635
• Log P: 1.9484278
• 摩尔折射率: 98.345 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -0.78
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6