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

• ChemBase编号: 316722
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c12c(N3CCC(Cn4nnc(c4)CO)CC3)ncnc1[nH]cn2
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8O/c23-7-11-6-22(20-19-11)5-10-1-3-21(4-2-10)14-12-13(16-8-15-12)17-9-18-14/h6,8-10,23H,1-5,7H2,(H,15,16,17,18)
• InChIKey: FTURRUAGLLYUJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.84048
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.07453535
• LogD (pH = 7.4): 0.03271376
• Log P: 0.03754665
• 摩尔折射率: 96.2206 cm^3
• 极化性: 31.615232 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.51
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5