4-[(4-oxopiperidin-1-yl)methyl]benzonitrile

• ChemBase ID: 262876
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: N#Cc1ccc(CN2CCC(=O)CC2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(=O)CC1
• InChI: InChI=1S/C13H14N2O/c14-9-11-1-3-12(4-2-11)10-15-7-5-13(16)6-8-15/h1-4H,5-8,10H2
• InChIKey: IEQBRFVCIRGZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
• Synonyms: 4-[(4-oxopiperidin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09949127
• PubChem SID: 164318786
• PubChem CID: 10921862

CALCULATED PROPERTIES

• Acid pKa: 17.965853
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0124519
• LogD (pH = 7.4): 1.7296792
• Log P: 1.753702
• Molar Refractivity: 62.7977 cm^3
• Polarizability: 24.074875 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%