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

• ChemBase编号: 830191
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H29ClN2O3/c1-2-28-22-6-4-3-5-17(22)15-25-11-10-24(16-20(25)9-12-26)14-18-13-19(23)7-8-21(18)27/h3-8,13,20,26-27H,2,9-12,14-16H2,1H3
• InChIKey: PNBHBTKCNIMLQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.500961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.017373
• LogD (pH = 7.4): 2.6664732
• Log P: 2.8640282
• 摩尔折射率: 114.0888 cm^3
• 极化性: 44.411247 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: 4.52
• LOG S: -1.83
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6