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

• ChemBase ID: 118273
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1c(oc(n1)C)C1CCNCC1
• Canonical SMILES: Cc1nnc(o1)C1CCNCC1
• InChI: InChI=1S/C8H13N3O/c1-6-10-11-8(12-6)7-2-4-9-5-3-7/h7,9H,2-5H2,1H3
• InChIKey: NEHQWJALQCSBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 161609-79-6
• MDL Number: MFCD09750319
• PubChem SID: 162089899
• PubChem CID: 19029146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8993485
• LogD (pH = 7.4): -3.019118
• Log P: -0.6956071
• Molar Refractivity: 46.2966 cm^3
• Polarizability: 17.153173 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+%