2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 122509
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCNCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCNCC1
• InChI: InChI=1S/C14H18N4/c15-10-12-9-11-3-1-2-4-13(11)17-14(12)18-7-5-16-6-8-18/h9,16H,1-8H2
• InChIKey: JGPOSWMBBXVJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Database IDs

• PubChem SID: 162216862
• PubChem CID: 16394976

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8383908
• LogD (pH = 7.4): 0.7457317
• Log P: 2.1044128
• Molar Refractivity: 72.1786 cm^3
• Polarizability: 27.046736 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true