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

• ChemBase编号: 788576
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H29ClN2O3/c1-2-28-20-6-3-17(4-7-20)15-25-11-10-24(16-19(25)9-12-26)14-18-5-8-22(27)21(23)13-18/h3-8,13,19,26-27H,2,9-12,14-16H2,1H3
• InChIKey: WNYIEJZEOGQMMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.230628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0383623
• LogD (pH = 7.4): 2.681774
• Log P: 2.8307703
• 摩尔折射率: 114.0888 cm^3
• 极化性: 44.43718 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 4.24
• LOG S: -1.86
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6