4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase ID: 806336
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: C1(CCNCC1)c1onc(n1)C
• Canonical SMILES: Cc1noc(n1)C1CCNCC1
• InChI: InChI=1S/C8H13N3O/c1-6-10-8(12-11-6)7-2-4-9-5-3-7/h7,9H,2-5H2,1H3
• InChIKey: CNYQWRSPRSMVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC Traditional name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 4-(3-METHYL-1,2,4-OXADIAZOL-5-YL)PIPERIDINE

Database IDs

• CAS Number: 39943-37-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.78487
• LogD (pH = 7.4): -1.7768545
• Log P: 0.5298692
• Molar Refractivity: 46.1708 cm^3
• Polarizability: 17.151094 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%