3-(piperidine-1-carbonyl)benzonitrile

• ChemBase ID: 256655
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: C(=O)(N1CCCCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C13H14N2O/c14-10-11-5-4-6-12(9-11)13(16)15-7-2-1-3-8-15/h4-6,9H,1-3,7-8H2
• InChIKey: VLJJHOCXGISZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)benzonitrile
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)benzonitrile
• Synonyms: 3-(piperidin-1-ylcarbonyl)benzonitrile

Database IDs

• MDL Number: MFCD09944120
• PubChem SID: 164312565
• PubChem CID: 7964062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9776996
• LogD (pH = 7.4): 1.9777006
• Log P: 1.9777006
• Molar Refractivity: 62.7934 cm^3
• Polarizability: 23.465906 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.408

Product Information

• Purity: 95%