2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}-5-methoxyphenol

• ChemBase编号: 376018
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(CN(Cc2c(cc(cc2)OC)O)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C23H32N2O4/c1-17-12-18(4-7-23(17)29-3)14-25-10-9-24(16-20(25)8-11-26)15-19-5-6-21(28-2)13-22(19)27/h4-7,12-13,20,26-27H,8-11,14-16H2,1-3H3
• InChIKey: QPERDCNLGPZKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}-5-methoxyphenol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}-5-methoxyphenol
• 别名: 2-{[3-(2-hydroxyethyl)-4-(4-methoxy-3-methylbenzyl)-1-piperazinyl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.033322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.022112833
• LogD (pH = 7.4): 1.6988144
• Log P: 2.1816099
• 摩尔折射率: 116.0398 cm^3
• 极化性: 44.99692 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: 3.58
• LOG S: -1.63
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6