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

• ChemBase编号: 393526
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(nnn(c1)C1CCN(c2c3c([nH]cn3)ncn2)CC1)C1(O)CCCC1
• Canonical SMILES: OC1(CCCC1)c1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H22N8O/c26-17(5-1-2-6-17)13-9-25(23-22-13)12-3-7-24(8-4-12)16-14-15(19-10-18-14)20-11-21-16/h9-12,26H,1-8H2,(H,18,19,20,21)
• InChIKey: MRGJLGWEDIBWJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840292
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0478789
• LogD (pH = 7.4): 1.154967
• Log P: 1.1597949
• 摩尔折射率: 107.8556 cm^3
• 极化性: 36.39607 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.21
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 3