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

• ChemBase编号: 695122
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12c(N3CC(Cn4nnc(c4)c4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)c1nnn(c1)CC1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8/c1-2-6-15(7-3-1)16-11-27(25-24-16)10-14-5-4-8-26(9-14)19-17-18(21-12-20-17)22-13-23-19/h1-3,6-7,11-14H,4-5,8-10H2,(H,20,21,22,23)
• InChIKey: YAKMUHDMAHMYFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.686414
• LogD (pH = 7.4): 2.7932382
• Log P: 2.7980568
• 摩尔折射率: 114.5923 cm^3
• 极化性: 40.060486 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: 2.79
• LOG S: -4.21
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4