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

• ChemBase编号: 123620
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C15H18N4O3/c20-13(4-5-14(21)22)18-9-6-11(7-10-18)15-17-16-12-3-1-2-8-19(12)15/h1-3,8,11H,4-7,9-10H2,(H,21,22)
• InChIKey: QAHSZULTTKLWLU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217973
• PubChem CID: 45495335

理论计算性质

• Acid pKa: 4.1076097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9540423
• LogD (pH = 7.4): -3.6387422
• Log P: -0.5394546
• 摩尔折射率: 81.4841 cm^3
• 极化性: 30.040066 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true