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

• ChemBase ID: 118277
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: c1(nnc(o1)C)C1CNCCC1
• Canonical SMILES: Cc1nnc(o1)C1CCCNC1
• InChI: InChI=1S/C8H13N3O/c1-6-10-11-8(12-6)7-3-2-4-9-5-7/h7,9H,2-5H2,1H3
• InChIKey: BAWKGMVJXWCTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09750322
• PubChem SID: 162090049
• PubChem CID: 22308667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6860693
• LogD (pH = 7.4): -2.4730148
• Log P: -0.5396997
• Molar Refractivity: 46.1426 cm^3
• Polarizability: 17.152914 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.864

Product Information

• Purity: 95+%