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

• ChemBase编号: 835137
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: c12c(N3CCC(Cn4nnc(c4)CCO)CC3)ncnc1[nH]cn2
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H20N8O/c24-6-3-12-8-23(21-20-12)7-11-1-4-22(5-2-11)15-13-14(17-9-16-13)18-10-19-15/h8-11,24H,1-7H2,(H,16,17,18,19)
• InChIKey: HMUIUZIVILYZCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840516
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.16247433
• LogD (pH = 7.4): 0.26972654
• Log P: 0.27455938
• 摩尔折射率: 100.92 cm^3
• 极化性: 33.376724 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.61
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6