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

• ChemBase编号: 460926
• 分子式: C15H22F2N2O2
• 平均质量: 300.3441864
• 单一同位素质量: 300.16493439
• SMILES: N1(C(CN(CC1)CCO)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCO)CCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H22F2N2O2/c16-14-2-1-12(9-15(14)17)10-19-5-4-18(6-8-21)11-13(19)3-7-20/h1-2,9,13,20-21H,3-8,10-11H2
• InChIKey: VRHZXZPXMFOCHN-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}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}ethanol
• 别名: 2,2'-[4-(3,4-difluorobenzyl)-1,3-piperazinediyl]diethanol

理论计算性质

JChem

• Acid pKa: 15.426007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5792071
• LogD (pH = 7.4): 0.17010328
• Log P: 0.7866888
• 摩尔折射率: 78.2038 cm^3
• 极化性: 29.83959 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: 1.61
• LOG S: -0.43
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6