5-(1-benzylpiperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride

• ChemBase ID: 799875
• Molecular Formular: C14H18ClN3O2
• Molecular Mass: 295.76462
• Monoisotopic Mass: 295.10875451
• SMILES: Cl.o1c(=O)[nH]nc1C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(o1)C1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H17N3O2.ClH/c18-14-16-15-13(19-14)12-6-8-17(9-7-12)10-11-4-2-1-3-5-11;/h1-5,12H,6-10H2,(H,16,18);1H
• InChIKey: FJTDXDSGXUGHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzylpiperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride
• IUPAC Traditional name: 5-(1-benzylpiperidin-4-yl)-3H-1,3,4-oxadiazol-2-one hydrochloride
• Synonyms: 5-(1-benzylpiperidin-4-yl)-1,3,4-oxadiazol-2(3H)-one hydrochloride

Database IDs

• CAS Number: 1046079-68-8

CALCULATED PROPERTIES

• Acid pKa: 7.56101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66516054
• LogD (pH = 7.4): 0.94635373
• Log P: 1.1701971
• Molar Refractivity: 71.5547 cm^3
• Polarizability: 27.758633 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%