5-oxo-5-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pentanoic acid

• ChemBase编号: 123621
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)CCCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCCC(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C16H20N4O3/c21-14(5-3-6-15(22)23)19-10-7-12(8-11-19)16-18-17-13-4-1-2-9-20(13)16/h1-2,4,9,12H,3,5-8,10-11H2,(H,22,23)
• InChIKey: XHBDYEGFRZRQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-5-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pentanoic acid
• IUPAC传统名: 5-oxo-5-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pentanoic acid
• 别名: 5-(4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl)-5-oxopentanoic acid

登记号

• PubChem SID: 162217974
• PubChem CID: 45493999

理论计算性质

• Acid pKa: 4.446306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1877371
• LogD (pH = 7.4): -2.9497886
• Log P: -0.09488593
• 摩尔折射率: 86.0851 cm^3
• 极化性: 31.870134 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true