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

• ChemBase编号: 549159
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(CN(Cc2ccc(cc2)O)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H24F2N2O2/c21-19-6-3-16(11-20(19)22)13-24-9-8-23(14-17(24)7-10-25)12-15-1-4-18(26)5-2-15/h1-6,11,17,25-26H,7-10,12-14H2
• InChIKey: DQXSLYQOEKQPJB-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)phenol
• IUPAC传统名: 4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• 别名: 4-{[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.499378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6101481
• LogD (pH = 7.4): 2.3398137
• Log P: 2.7488332
• 摩尔折射率: 98.505 cm^3
• 极化性: 37.521698 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: 3.33
• LOG S: -1.52
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6