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

• ChemBase ID: 38136
• Molecular Formular: C10H18ClN3O
• Molecular Mass: 231.72242
• Monoisotopic Mass: 231.11383989
• SMILES: o1c(C2CNCCC2)nc(n1)C(C)C.Cl
• Canonical SMILES: CC(c1noc(n1)C1CCCNC1)C.Cl
• InChI: InChI=1S/C10H17N3O.ClH/c1-7(2)9-12-10(14-13-9)8-4-3-5-11-6-8;/h7-8,11H,3-6H2,1-2H3;1H
• InChIKey: DINKPPXPUHBFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028440
• PubChem SID: 161001443
• PubChem CID: 46737060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3734272
• LogD (pH = 7.4): -0.038970433
• Log P: 1.8614403
• Molar Refractivity: 55.2182 cm^3
• Polarizability: 20.818302 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false