3-{5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 15076
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(N1CCC(CC1)c1onc(n1)c1cnccc1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCC(CC1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-14-10-15(2)12-18(11-14)21(26)25-8-5-16(6-9-25)20-23-19(24-27-20)17-4-3-7-22-13-17/h3-4,7,10-13,16H,5-6,8-9H2,1-2H3
• InChIKey: PTLZWAXQZWBGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 3-{5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: (3,5-Dimethyl-phenyl)-[4-(3-pyridin-3-yl-[1,2,4]-oxadiazol-5-yl)-piperidin-1-yl]-methanone

Database IDs

• MDL Number: MFCD05709047
• PubChem SID: 160978383
• PubChem CID: 3871990

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5839295
• LogD (pH = 7.4): 3.5896442
• Log P: 3.5897176
• Molar Refractivity: 115.1194 cm^3
• Polarizability: 39.254814 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false