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

• ChemBase ID: 38140
• Molecular Formular: C11H20ClN3O
• Molecular Mass: 245.749
• Monoisotopic Mass: 245.12948996
• SMILES: o1c(C2CNCCC2)nc(n1)CC(C)C.Cl
• Canonical SMILES: CC(Cc1noc(n1)C1CCCNC1)C.Cl
• InChI: InChI=1S/C11H19N3O.ClH/c1-8(2)6-10-13-11(15-14-10)9-4-3-5-12-7-9;/h8-9,12H,3-7H2,1-2H3;1H
• InChIKey: DUQKNTQHRKQHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028444
• PubChem SID: 161001447
• PubChem CID: 46737063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1820346
• LogD (pH = 7.4): 0.15212184
• Log P: 2.0529487
• Molar Refractivity: 59.7933 cm^3
• Polarizability: 22.655148 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false