4-{3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine

• ChemBase ID: 278023
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1c(onc1Cc1c(OC)cccc1)C1CCNCC1
• Canonical SMILES: COc1ccccc1Cc1noc(n1)C1CCNCC1
• InChI: InChI=1S/C15H19N3O2/c1-19-13-5-3-2-4-12(13)10-14-17-15(20-18-14)11-6-8-16-9-7-11/h2-5,11,16H,6-10H2,1H3
• InChIKey: WJKWBTSTGGBLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine
• IUPAC Traditional name: 4-{3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine
• Synonyms: 4-{3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}piperidine

Database IDs

• MDL Number: MFCD19982482
• PubChem SID: 164333933
• PubChem CID: 53533796

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1745467
• LogD (pH = 7.4): -0.16458705
• Log P: 2.1399024
• Molar Refractivity: 77.3559 cm^3
• Polarizability: 29.239353 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%