3-[5-(piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine hydrochloride

• ChemBase ID: 38139
• Molecular Formular: C12H15ClN4O
• Molecular Mass: 266.7267
• Monoisotopic Mass: 266.0934388
• SMILES: o1c(C2CNCCC2)nc(n1)c1cccnc1.Cl
• Canonical SMILES: C1CCC(CN1)c1onc(n1)c1cccnc1.Cl
• InChI: InChI=1S/C12H14N4O.ClH/c1-3-9(7-13-5-1)11-15-12(17-16-11)10-4-2-6-14-8-10;/h1,3,5,7,10,14H,2,4,6,8H2;1H
• InChIKey: LXVSZDMDBIKLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine hydrochloride
• IUPAC Traditional name: 3-[5-(piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine hydrochloride
• Synonyms: 3-(5-Piperidin-3-yl-1,2,4-oxadiazol-3-yl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD12028443
• PubChem SID: 161001446
• PubChem CID: 46737062

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9535806
• LogD (pH = 7.4): -0.6090944
• Log P: 1.2853813
• Molar Refractivity: 74.6466 cm^3
• Polarizability: 24.747505 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false