5-(piperidin-4-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 258578
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: o1c(nnc1N)C1CCNCC1
• Canonical SMILES: Nc1nnc(o1)C1CCNCC1
• InChI: InChI=1S/C7H12N4O/c8-7-11-10-6(12-7)5-1-3-9-4-2-5/h5,9H,1-4H2,(H2,8,11)
• InChIKey: HPXIXGJFHKTMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857834
• PubChem SID: 164314488
• PubChem CID: 39870677

CALCULATED PROPERTIES

• Acid pKa: 12.845787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.170381
• LogD (pH = 7.4): -3.3223217
• Log P: -0.9633478
• Molar Refractivity: 46.0296 cm^3
• Polarizability: 16.557457 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -1.462

Product Information

• Purity: 95%