6-[4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 286360
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: N1(c2ncc(C#N)cc2)CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C17H18N4/c1-14-3-2-4-16(11-14)20-7-9-21(10-8-20)17-6-5-15(12-18)13-19-17/h2-6,11,13H,7-10H2,1H3
• InChIKey: FWABNTMAAXYTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-[4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD09949305
• PubChem SID: 180671891
• PubChem CID: 24709602

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.562078
• LogD (pH = 7.4): 3.5657847
• Log P: 3.5658321
• Molar Refractivity: 85.9546 cm^3
• Polarizability: 31.543076 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.771

Product Information

• Purity: 95%