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

• ChemBase ID: 10532
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1c(ccc(c1)S(=O)(=O)C)c1nc(on1)C1CCNCC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1noc(n1)C1CCNCC1
• InChI: InChI=1S/C14H17N3O3S/c1-21(18,19)12-4-2-10(3-5-12)13-16-14(20-17-13)11-6-8-15-9-7-11/h2-5,11,15H,6-9H2,1H3
• InChIKey: OPQYOULELHGKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 4-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 3-[4-(Methylsulphonyl)phenyl]-5-(piperidin-4-yl)-1,2,4-oxadiazole; 4-{3-[4-(Methylsulphonyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine; 4-{3-[4-(Methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine

Database IDs

• CAS Number: 849925-03-7
• MDL Number: MFCD03426082
• PubChem SID: 160973839
• PubChem CID: 2761149

CALCULATED PROPERTIES

• Acid pKa: 19.66794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0841947
• LogD (pH = 7.4): -1.071457
• Log P: 1.2298379
• Molar Refractivity: 90.9611 cm^3
• Polarizability: 31.64455 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false