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

• ChemBase ID: 297664
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: CC(C)c1nc(on1)C1CCCNC1
• Canonical SMILES: CC(c1noc(n1)C1CCCNC1)C
• InChI: InChI=1S/C10H17N3O/c1-7(2)9-12-10(14-13-9)8-4-3-5-11-6-8/h7-8,11H,3-6H2,1-2H3
• InChIKey: RQHLIISYGVVOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine; 3-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidine; 3-(3-异丙基-1,2,4-二唑-5-基)哌啶

Database IDs

• CAS Number: 902837-19-8
• MDL Number: MFCD08061047
• PubChem SID: 180683195
• PubChem CID: 24208851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3734272
• LogD (pH = 7.4): -0.038970433
• Log P: 1.8614403
• Molar Refractivity: 55.2182 cm^3
• Polarizability: 20.818302 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A