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

• ChemBase编号: 844484
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(CN(Cc2c(O)cccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccccc1O
• InChI: InChI=1S/C20H24F2N2O2/c21-18-6-5-15(11-19(18)22)12-24-9-8-23(14-17(24)7-10-25)13-16-3-1-2-4-20(16)26/h1-6,11,17,25-26H,7-10,12-14H2
• InChIKey: CBTOGAVRZIVBCX-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)phenol
• IUPAC传统名: 2-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• 别名: 2-{[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.133368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.009997928
• LogD (pH = 7.4): 1.6908835
• Log P: 2.23954
• 摩尔折射率: 98.505 cm^3
• 极化性: 37.521935 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: 3.27
• LOG S: -1.87
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6