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

• ChemBase编号: 479791
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: n1n(cc(n1)CCO)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8O/c23-6-3-10-7-22(20-19-10)11-1-4-21(5-2-11)14-12-13(16-8-15-12)17-9-18-14/h7-9,11,23H,1-6H2,(H,15,16,17,18)
• InChIKey: PMOLJWWGWFITDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840472
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.29796058
• LogD (pH = 7.4): -0.19086878
• Log P: -0.18604137
• 摩尔折射率: 96.102 cm^3
• 极化性: 31.54471 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: -0.96
• LOG S: -1.98
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5