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

• ChemBase ID: 33483
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1c(noc1CN1CCC(CC1)C)c1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)c1noc(n1)CN1CCC(CC1)C
• InChI: InChI=1S/C16H19N3O2/c1-12-5-7-19(8-6-12)10-15-17-16(18-21-15)14-4-2-3-13(9-14)11-20/h2-4,9,11-12H,5-8,10H2,1H3
• InChIKey: ITBBPTITTKPLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026824
• PubChem SID: 160996790
• PubChem CID: 25219237

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5953219
• LogD (pH = 7.4): 2.9263234
• Log P: 3.0583515
• Molar Refractivity: 93.2295 cm^3
• Polarizability: 31.294456 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false