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

• ChemBase编号: 591796
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)O)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccc(c1O)OC
• InChI: InChI=1S/C23H32N2O4/c1-17-13-18(7-8-21(17)28-2)14-25-11-10-24(16-20(25)9-12-26)15-19-5-4-6-22(29-3)23(19)27/h4-8,13,20,26-27H,9-12,14-16H2,1-3H3
• InChIKey: PPLDIYHHAVFGHL-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}-6-methoxyphenol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-{[3-(2-hydroxyethyl)-4-(4-methoxy-3-methylbenzyl)-1-piperazinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.3303175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.037152294
• LogD (pH = 7.4): 1.7078964
• Log P: 2.4558551
• 摩尔折射率: 116.0398 cm^3
• 极化性: 44.99844 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: 3.33
• LOG S: -1.64
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6