6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 286009
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: N1(c2ncc(C#N)cc2)CCN(CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C16H16N4/c17-12-14-6-7-16(18-13-14)20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,13H,8-11H2
• InChIKey: GKNMFMFFNXWZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD09931172
• PubChem SID: 180671540
• PubChem CID: 24692800

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0497384
• LogD (pH = 7.4): 3.052377
• Log P: 3.0524108
• Molar Refractivity: 80.9134 cm^3
• Polarizability: 29.777466 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%