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

• ChemBase ID: 123621
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pentanoic acid
• IUPAC Traditional name: 5-oxo-5-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pentanoic acid
• Synonyms: 5-(4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl)-5-oxopentanoic acid

Database IDs

• PubChem SID: 162217974
• PubChem CID: 45493999

CALCULATED PROPERTIES

• Acid pKa: 4.446306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1877371
• LogD (pH = 7.4): -2.9497886
• Log P: -0.09488593
• Molar Refractivity: 86.0851 cm^3
• Polarizability: 31.870134 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true