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

• ChemBase ID: 115815
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: n1c(onc1C)CNC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1onc(n1)C
• InChI: InChI=1S/C10H16N4O2/c1-7-13-9(16-14-7)6-12-10(15)8-2-4-11-5-3-8/h8,11H,2-6H2,1H3,(H,12,15)
• InChIKey: BHWVRWORVFZHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107011
• PubChem CID: 49657844

CALCULATED PROPERTIES

• Acid pKa: 12.449084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8499894
• LogD (pH = 7.4): -3.1721568
• Log P: -0.5022772
• Molar Refractivity: 58.9743 cm^3
• Polarizability: 22.165531 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.505

Product Information

• Purity: 95+%
• Salt Data: 2 HCl