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

• ChemBase ID: 10529
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: n1c(noc1C1CCNCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: N1CCC(CC1)c1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)19-22-20(24-23-19)17-11-13-21-14-12-17/h1-10,17-18,21H,11-14H2
• InChIKey: CPRQKDVHUSKGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 4-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 4-(3-Benzhydryl-1,2,4-oxadiazol-5-yl)piperidine; 4-[3-(Diphenylmethyl)-1,2,4-oxadiazol-5-yl]-piperidine

Database IDs

• CAS Number: 849925-02-6
• MDL Number: MFCD03426081
• PubChem SID: 160973836
• PubChem CID: 2761148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7155683
• LogD (pH = 7.4): 1.7270099
• Log P: 4.0297956
• Molar Refractivity: 95.5622 cm^3
• Polarizability: 36.309864 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C

Safety Information

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