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

• ChemBase编号: 690934
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c12c(N3CCC(Cn4nnc(c4)C4CCCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: C1CCC(C1)c1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H24N8/c1-2-4-14(3-1)15-10-26(24-23-15)9-13-5-7-25(8-6-13)18-16-17(20-11-19-16)21-12-22-18/h10-14H,1-9H2,(H,19,20,21,22)
• InChIKey: DNROKOQVZHVUPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4116433
• LogD (pH = 7.4): 2.5188954
• Log P: 2.5237281
• 摩尔折射率: 111.1196 cm^3
• 极化性: 37.517296 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4