(4-methyl-5-{[1-(9H-purin-6-yl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 490657
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1(c(nnc1CO)CC1CCN(c2c3c([nH]cn3)ncn2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H20N8O/c1-22-11(20-21-12(22)7-24)6-10-2-4-23(5-3-10)15-13-14(17-8-16-13)18-9-19-15/h8-10,24H,2-7H2,1H3,(H,16,17,18,19)
• InChIKey: NHWLCKHBPFYYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-5-{[1-(9H-purin-6-yl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-methyl-5-{[1-(9H-purin-6-yl)piperidin-4-yl]methyl}-1,2,4-triazol-3-yl)methanol
• 别名: (4-methyl-5-{[1-(9H-purin-6-yl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 9.840478
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.67448866
• LogD (pH = 7.4): -0.5669444
• Log P: -0.56210345
• 摩尔折射率: 91.3501 cm^3
• 极化性: 33.377106 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.24
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4