3-[4-(piperidin-1-yl)butoxy]benzaldehyde

• ChemBase ID: 312025
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(CCCCOc2cc(C=O)ccc2)CCCCC1
• Canonical SMILES: O=Cc1cccc(c1)OCCCCN1CCCCC1
• InChI: InChI=1S/C16H23NO2/c18-14-15-7-6-8-16(13-15)19-12-5-4-11-17-9-2-1-3-10-17/h6-8,13-14H,1-5,9-12H2
• InChIKey: ZTQQZJZQLIONMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(piperidin-1-yl)butoxy]benzaldehyde
• IUPAC Traditional name: 3-[4-(piperidin-1-yl)butoxy]benzaldehyde
• Synonyms: 3-[4-(1-piperidinyl)butoxy]benzaldehyde oxalate

Database IDs

• MDL Number: MFCD05987153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25564876
• LogD (pH = 7.4): 1.3086114
• Log P: 2.97441
• Molar Refractivity: 78.7763 cm^3
• Polarizability: 30.275518 Å^3
• Polar Surface Area: 29.54 Å^2