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

• ChemBase编号: 348198
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C22H29ClN2O3/c1-16-5-3-4-6-17(16)14-25-9-8-24(15-19(25)7-10-26)13-18-11-22(28-2)21(27)12-20(18)23/h3-6,11-12,19,26-27H,7-10,13-15H2,1-2H3
• InChIKey: WLYWMDTZOYBQRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.251388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75026053
• LogD (pH = 7.4): 2.5031738
• Log P: 3.2432663
• 摩尔折射率: 114.3814 cm^3
• 极化性: 44.34404 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.34
• LOG S: -1.94
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6