2-{1-[(3,4-difluorophenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 679799
• 分子式: C18H20F2N6O
• 平均质量: 374.3878064
• 单一同位素质量: 374.16666573
• SMILES: c12c(N3CC(N(Cc4cc(c(cc4)F)F)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H20F2N6O/c19-14-2-1-12(7-15(14)20)8-25-4-5-26(9-13(25)3-6-27)18-16-17(22-10-21-16)23-11-24-18/h1-2,7,10-11,13,27H,3-6,8-9H2,(H,21,22,23,24)
• InChIKey: NAPHFKBHGDQZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(9H-purin-6-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 9.921202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.48373902
• LogD (pH = 7.4): 1.5459703
• Log P: 1.6925784
• 摩尔折射率: 98.2509 cm^3
• 极化性: 36.631073 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.49
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5