2-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 332257
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)O)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccc(c1O)OC
• InChI: InChI=1S/C19H32N2O3/c1-15(2)7-9-21-11-10-20(14-17(21)8-12-22)13-16-5-4-6-18(24-3)19(16)23/h4-6,15,17,22-23H,7-14H2,1-3H3
• InChIKey: DFAJVUGBINHRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.540811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90035623
• LogD (pH = 7.4): 0.6467992
• Log P: 1.7474893
• 摩尔折射率: 98.345 cm^3
• 极化性: 38.49081 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: 3.11
• LOG S: -1.02
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6