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

• ChemBase编号: 366264
• 分子式: C20H23ClF2N2O2
• 平均质量: 396.8586264
• 单一同位素质量: 396.14161211
• SMILES: N1(C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C20H23ClF2N2O2/c21-16-2-4-20(27)15(10-16)12-24-6-7-25(17(13-24)5-8-26)11-14-1-3-18(22)19(23)9-14/h1-4,9-10,17,26-27H,5-8,11-13H2
• InChIKey: WVFITOUIYYBHEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.466977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2420489
• LogD (pH = 7.4): 2.8498173
• Log P: 3.0000484
• 摩尔折射率: 103.3098 cm^3
• 极化性: 39.42462 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -2.6
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6