4-[4-(piperidin-1-yl)butoxy]benzaldehyde

• ChemBase ID: 312026
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(CCCCOc2ccc(C=O)cc2)CCCCC1
• Canonical SMILES: O=Cc1ccc(cc1)OCCCCN1CCCCC1
• InChI: InChI=1S/C16H23NO2/c18-14-15-6-8-16(9-7-15)19-13-5-4-12-17-10-2-1-3-11-17/h6-9,14H,1-5,10-13H2
• InChIKey: ZAVGXBKQPFBCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(piperidin-1-yl)butoxy]benzaldehyde
• IUPAC Traditional name: 4-[4-(piperidin-1-yl)butoxy]benzaldehyde
• Synonyms: 4-[4-(1-piperidinyl)butoxy]benzaldehyde oxalate

Database IDs

• MDL Number: MFCD05987168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45661336
• LogD (pH = 7.4): 0.6465421
• Log P: 2.97441
• Molar Refractivity: 78.7763 cm^3
• Polarizability: 30.274893 Å^3
• Polar Surface Area: 29.54 Å^2