7-methyl-2-(piperidin-1-yl)quinoline-3-carbaldehyde

• ChemBase ID: 232724
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1(nc2c(cc1C=O)ccc(c2)C)N1CCCCC1
• Canonical SMILES: O=Cc1cc2ccc(cc2nc1N1CCCCC1)C
• InChI: InChI=1S/C16H18N2O/c1-12-5-6-13-10-14(11-19)16(17-15(13)9-12)18-7-3-2-4-8-18/h5-6,9-11H,2-4,7-8H2,1H3
• InChIKey: BIKZXHZCZJFDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(piperidin-1-yl)quinoline-3-carbaldehyde
• IUPAC Traditional name: 7-methyl-2-(piperidin-1-yl)quinoline-3-carbaldehyde
• Synonyms: 7-methyl-2-piperidin-1-ylquinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD02598566
• PubChem SID: 164288634
• PubChem CID: 770784

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7574716
• LogD (pH = 7.4): 3.907389
• Log P: 3.9096918
• Molar Refractivity: 78.4886 cm^3
• Polarizability: 30.251774 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.36

Product Information

• Purity: 95%