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

• ChemBase编号: 396835
• 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(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C23H31ClN2O4/c1-3-30-22-7-5-4-6-17(22)15-26-10-9-25(16-19(26)8-11-27)14-18-12-23(29-2)21(28)13-20(18)24/h4-7,12-13,19,27-28H,3,8-11,14-16H2,1-2H3
• InChIKey: JMOJRQNNAJHJGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.178869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1646465
• LogD (pH = 7.4): 2.8342423
• Log P: 3.0822465
• 摩尔折射率: 120.552 cm^3
• 极化性: 46.943184 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: 4.34
• LOG S: -1.66
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6