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

• ChemBase编号: 440214
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: c1(CN2CC(N(CC2)CCC(C)C)CCO)c(O)cccc1OC
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c(O)cccc1OC
• InChI: InChI=1S/C19H32N2O3/c1-15(2)7-9-21-11-10-20(13-16(21)8-12-22)14-17-18(23)5-4-6-19(17)24-3/h4-6,15-16,22-23H,7-14H2,1-3H3
• InChIKey: ZCVYNYYJHMEAII-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}-3-methoxyphenol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-3-methoxyphenol
• 别名: 2-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.395816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8394719
• LogD (pH = 7.4): 0.7456146
• Log P: 1.5433288
• 摩尔折射率: 98.345 cm^3
• 极化性: 38.489536 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: 3.36
• LOG S: -1.14
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6