N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 115820
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: n1nc(oc1CNC(=O)C1CCNCC1)C
• Canonical SMILES: O=C(C1CCNCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C10H16N4O2/c1-7-13-14-9(16-7)6-12-10(15)8-2-4-11-5-3-8/h8,11H,2-6H2,1H3,(H,12,15)
• InChIKey: GUWMYGMCIZCYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-4-carboxamide dihydrochloride

Database IDs

• PubChem SID: 162107003
• PubChem CID: 49657845

CALCULATED PROPERTIES

• Acid pKa: 12.464972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.026848
• LogD (pH = 7.4): -4.442146
• Log P: -1.8008903
• Molar Refractivity: 59.1001 cm^3
• Polarizability: 22.165916 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0090

Product Information

• Purity: 95+%
• Salt Data: 2 HCl