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

• ChemBase编号: 858032
• 分子式: C15H21N9O
• 平均质量: 343.38694
• 单一同位素质量: 343.18690634
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(Cn2nnc(c2)C(O)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)Cn2nnc(c2)C(O)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H21N9O/c1-9(25)11-7-24(22-21-11)6-10-2-4-23(5-3-10)14-12-13(18-8-17-12)19-15(16)20-14/h7-10,25H,2-6H2,1H3,(H3,16,17,18,19,20)
• InChIKey: JCIXJXLXLDVHFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7058525
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.45583966
• LogD (pH = 7.4): 0.4542357
• Log P: 0.45617095
• 摩尔折射率: 105.3609 cm^3
• 极化性: 34.59787 Å^3
• 极化表面积: 134.66 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: 3
• Log P: 0.04
• LOG S: -3.05
• 极化表面积: 134.66 Å^2
• 可自由旋转的化学键: 7