4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidine

• ChemBase ID: 118275
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(oc(nn1)C1CCNCC1)c1occc1
• Canonical SMILES: N1CCC(CC1)c1nnc(o1)c1ccco1
• InChI: InChI=1S/C11H13N3O2/c1-2-9(15-7-1)11-14-13-10(16-11)8-3-5-12-6-4-8/h1-2,7-8,12H,3-6H2
• InChIKey: NDLJCHGJHUGGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidine
• IUPAC Traditional name: 4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidine
• Synonyms: 4-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]piperidine

Database IDs

• MDL Number: MFCD11610661
• PubChem SID: 162090048
• PubChem CID: 28344947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.93539
• LogD (pH = 7.4): -2.0367846
• Log P: 0.26634505
• Molar Refractivity: 69.3484 cm^3
• Polarizability: 22.544966 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.891

Product Information

• Purity: 95+%