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

• ChemBase编号: 459729
• 分子式: C21H26F2N2O3
• 平均质量: 392.4395464
• 单一同位素质量: 392.19114914
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)O)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C21H26F2N2O3/c1-28-18-3-5-21(27)16(11-18)13-24-7-8-25(17(14-24)6-9-26)12-15-2-4-19(22)20(23)10-15/h2-5,10-11,17,26-27H,6-9,12-14H2,1H3
• InChIKey: APQUSVMXDQAESG-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)-4-methoxyphenol
• IUPAC传统名: 2-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-4-methoxyphenol
• 别名: 2-{[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.248485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09627631
• LogD (pH = 7.4): 1.8538224
• Log P: 2.407576
• 摩尔折射率: 104.9682 cm^3
• 极化性: 40.059933 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: 3.37
• LOG S: -1.9
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6