6-(4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine

• ChemBase编号: 738632
• 分子式: C19H19FN8
• 平均质量: 378.4061632
• 单一同位素质量: 378.17167087
• SMILES: c12c(N3CCC(Cn4nnc(c4)c4ccc(cc4)F)CC3)ncnc1[nH]cn2
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H19FN8/c20-15-3-1-14(2-4-15)16-10-28(26-25-16)9-13-5-7-27(8-6-13)19-17-18(22-11-21-17)23-12-24-19/h1-4,10-13H,5-9H2,(H,21,22,23,24)
• InChIKey: FGHQXERPKZXQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine
• IUPAC传统名: 6-(4-{[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine
• 别名: 6-(4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine

理论计算性质

JChem

• Acid pKa: 9.840517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7871203
• LogD (pH = 7.4): 2.8943694
• Log P: 2.899202
• 摩尔折射率: 114.9075 cm^3
• 极化性: 39.713993 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.5
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4