6-[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-9H-purine

• ChemBase编号: 711069
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: C1CCC(CC1)c1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H24N8/c1-2-4-13(5-3-1)15-10-26(24-23-15)14-6-8-25(9-7-14)18-16-17(20-11-19-16)21-12-22-18/h10-14H,1-9H2,(H,19,20,21,22)
• InChIKey: CLYXTWVBEJCOLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.395777
• LogD (pH = 7.4): 2.5028687
• Log P: 2.5076962
• 摩尔折射率: 110.9026 cm^3
• 极化性: 37.51715 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.88
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3