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

• ChemBase编号: 445457
• 分子式: C23H31ClN2O4
• 平均质量: 434.95624
• 单一同位素质量: 434.19723516
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C23H31ClN2O4/c1-3-30-21-7-5-4-6-18(21)15-26-10-9-25(16-19(26)8-11-27)14-17-12-20(24)23(28)22(13-17)29-2/h4-7,12-13,19,27-28H,3,8-11,14-16H2,1-2H3
• InChIKey: AVXACDCWJKFLLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5478115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1163261
• LogD (pH = 7.4): 2.7732441
• Log P: 2.9691503
• 摩尔折射率: 120.552 cm^3
• 极化性: 46.96519 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 4.01
• LOG S: -1.31
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6