3-oxo-3-[4-(piperidin-1-yl)phenyl]propanenitrile

• ChemBase ID: 43145
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: N1(c2ccc(C(=O)CC#N)cc2)CCCCC1
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C14H16N2O/c15-9-8-14(17)12-4-6-13(7-5-12)16-10-2-1-3-11-16/h4-7H,1-3,8,10-11H2
• InChIKey: TZXKQUBDWIBMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[4-(piperidin-1-yl)phenyl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[4-(piperidin-1-yl)phenyl]propanenitrile
• Synonyms: 3-Oxo-3-(4-piperidinophenyl)propanenitrile

Database IDs

• MDL Number: MFCD12025857
• PubChem SID: 162047908
• PubChem CID: 40148055

CALCULATED PROPERTIES

• Acid pKa: 9.220853
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4288049
• LogD (pH = 7.4): 2.4328341
• Log P: 2.4394805
• Molar Refractivity: 68.3548 cm^3
• Polarizability: 25.361193 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%