6-[4-(pyridin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 286008
• Molecular Formular: C15H15N5
• Molecular Mass: 265.3131
• Monoisotopic Mass: 265.13274551
• SMILES: N1(c2ncc(C#N)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C15H15N5/c16-11-13-4-5-15(18-12-13)20-9-7-19(8-10-20)14-3-1-2-6-17-14/h1-6,12H,7-10H2
• InChIKey: ONQTVRRHXFQNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(pyridin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(pyridin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-[4-(pyridin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD09931929
• PubChem SID: 180671539
• PubChem CID: 24693512

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5617079
• LogD (pH = 7.4): 2.3872528
• Log P: 2.429196
• Molar Refractivity: 79.07 cm^3
• Polarizability: 28.872063 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%