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

• ChemBase编号: 787154
• 分子式: C21H26F2N2O3
• 平均质量: 392.4395464
• 单一同位素质量: 392.19114914
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OC)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C21H26F2N2O3/c1-28-21-11-16(3-5-20(21)27)12-24-7-8-25(17(14-24)6-9-26)13-15-2-4-18(22)19(23)10-15/h2-5,10-11,17,26-27H,6-9,12-14H2,1H3
• InChIKey: GCXCTHVLHYMLQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.7127427
• LogD (pH = 7.4): 2.3634634
• Log P: 2.7400274
• 摩尔折射率: 104.9682 cm^3
• 极化性: 40.06205 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
• Acid pKa: 9.930837
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 3.17
• LOG S: -1.51
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5