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

• ChemBase ID: 264111
• Molecular Formular: C10H18ClN3O
• Molecular Mass: 231.72242
• Monoisotopic Mass: 231.11383989
• SMILES: n1c(noc1C(C)C)C1NCCCC1.Cl
• Canonical SMILES: CC(c1onc(n1)C1CCCCN1)C.Cl
• InChI: InChI=1S/C10H17N3O.ClH/c1-7(2)10-12-9(13-14-10)8-5-3-4-6-11-8;/h7-8,11H,3-6H2,1-2H3;1H
• InChIKey: KPHOIETWVKBIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine hydrochloride
• IUPAC Traditional name: 2-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidine hydrochloride
• Synonyms: 3-(piperidin-2-yl)-5-(propan-2-yl)-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD13196246
• PubChem SID: 164320021
• PubChem CID: 45792490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6420199
• LogD (pH = 7.4): 2.0056422
• Log P: 2.1517031
• Molar Refractivity: 54.9622 cm^3
• Polarizability: 20.894234 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.042

Product Information

• Purity: 95%