1-benzyl-4-(1,3,4-oxadiazol-2-yl)piperidine

• ChemBase ID: 799882
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: o1c(nnc1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)c1nnco1
• InChI: InChI=1S/C14H17N3O/c1-2-4-12(5-3-1)10-17-8-6-13(7-9-17)14-16-15-11-18-14/h1-5,11,13H,6-10H2
• InChIKey: KKAKXQFKDCFWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(1,3,4-oxadiazol-2-yl)piperidine
• IUPAC Traditional name: 1-benzyl-4-(1,3,4-oxadiazol-2-yl)piperidine
• Synonyms: 2-(1-benzylpiperidin-4-yl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 1046079-80-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5104704
• LogD (pH = 7.4): 0.25356156
• Log P: 1.2888492
• Molar Refractivity: 71.7632 cm^3
• Polarizability: 26.793379 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%