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

• ChemBase编号: 440343
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2c(c(OC)ccc2)O)CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C23H32N2O3/c1-28-22-11-5-10-20(23(22)27)17-24-14-15-25(21(18-24)12-16-26)13-6-9-19-7-3-2-4-8-19/h2-5,7-8,10-11,21,26-27H,6,9,12-18H2,1H3
• InChIKey: YKNWZOKVVDBCIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.422441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09288847
• LogD (pH = 7.4): 1.7568191
• Log P: 2.7247932
• 摩尔折射率: 113.8914 cm^3
• 极化性: 44.335472 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -2.1
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8