4-(piperazin-1-yl)quinoline-3-carbonitrile

• ChemBase ID: 266569
• Molecular Formular: C14H14N4
• Molecular Mass: 238.28776
• Monoisotopic Mass: 238.12184647
• SMILES: c1(c(C#N)cnc2c1cccc2)N1CCNCC1
• Canonical SMILES: N#Cc1cnc2c(c1N1CCNCC1)cccc2
• InChI: InChI=1S/C14H14N4/c15-9-11-10-17-13-4-2-1-3-12(13)14(11)18-7-5-16-6-8-18/h1-4,10,16H,5-8H2
• InChIKey: LINKQAOAYGIVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)quinoline-3-carbonitrile
• IUPAC Traditional name: 4-(piperazin-1-yl)quinoline-3-carbonitrile
• Synonyms: 4-(piperazin-1-yl)quinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD12115237
• PubChem SID: 164322479
• PubChem CID: 43668854

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4328331
• LogD (pH = 7.4): 0.16237125
• Log P: 1.5591122
• Molar Refractivity: 70.8849 cm^3
• Polarizability: 28.108889 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%