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

• ChemBase ID: 62972
• Molecular Formular: C9H16ClN3O2
• Molecular Mass: 233.69524
• Monoisotopic Mass: 233.09310445
• SMILES: n1c(noc1COC)C1CCNCC1.Cl
• Canonical SMILES: COCc1onc(n1)C1CCNCC1.Cl
• InChI: InChI=1S/C9H15N3O2.ClH/c1-13-6-8-11-9(12-14-8)7-2-4-10-5-3-7;/h7,10H,2-6H2,1H3;1H
• InChIKey: AQCBXBQJQFYTEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606214
• PubChem SID: 162028711
• PubChem CID: 71298936

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0172312
• LogD (pH = 7.4): -2.0284898
• Log P: 0.3002994
• Molar Refractivity: 52.6242 cm^3
• Polarizability: 19.785936 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false