2-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-ethoxyphenol

• ChemBase编号: 756344
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C22H28F2N2O3/c1-2-29-21-5-3-4-17(22(21)28)14-25-9-10-26(18(15-25)8-11-27)13-16-6-7-19(23)20(24)12-16/h3-7,12,18,27-28H,2,8-11,13-15H2,1H3
• InChIKey: NLZOUYGLYYCKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-ethoxyphenol
• IUPAC传统名: 2-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-ethoxyphenol
• 别名: 2-{[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.282876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4264361
• LogD (pH = 7.4): 2.185757
• Log P: 2.7796369
• 摩尔折射率: 109.7168 cm^3
• 极化性: 41.895817 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: 3.65
• LOG S: -2.36
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6