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

• ChemBase ID: 815678
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: o1c(nnc1C1CCNCC1)C(C)C
• Canonical SMILES: CC(c1nnc(o1)C1CCNCC1)C
• InChI: InChI=1S/C10H17N3O/c1-7(2)9-12-13-10(14-9)8-3-5-11-6-4-8/h7-8,11H,3-6H2,1-2H3
• InChIKey: QLJCZJYWAWJDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]piperidine
• IUPAC Traditional name: 4-(5-isopropyl-1,3,4-oxadiazol-2-yl)piperidine
• Synonyms: 2-isopropyl-5-(piperidin-4-yl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 1082899-74-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.655533
• LogD (pH = 7.4): -1.7725636
• Log P: 0.54791504
• Molar Refractivity: 55.498 cm^3
• Polarizability: 20.82037 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%