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

• ChemBase编号: 630245
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c12c(N3CCC(Cn4nnc(c4)C4CCCCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: C1CCC(CC1)c1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H26N8/c1-2-4-15(5-3-1)16-11-27(25-24-16)10-14-6-8-26(9-7-14)19-17-18(21-12-20-17)22-13-23-19/h11-15H,1-10H2,(H,20,21,22,23)
• InChIKey: XJSURZWSLAENRD-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)methyl]piperidin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-9H-purine
• 别名: 6-{4-[(4-cyclohexyl-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): 2.856212
• LogD (pH = 7.4): 2.963464
• Log P: 2.968297
• 摩尔折射率: 115.7206 cm^3
• 极化性: 39.355583 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: 3.09
• LOG S: -4.51
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4