1-[4-nitro-3-(piperidin-1-yl)phenyl]piperazine

• ChemBase ID: 16524
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(N2CCCCC2)c(ccc(c1)N1CCNCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1N1CCCCC1)N1CCNCC1
• InChI: InChI=1S/C15H22N4O2/c20-19(21)14-5-4-13(17-10-6-16-7-11-17)12-15(14)18-8-2-1-3-9-18/h4-5,12,16H,1-3,6-11H2
• InChIKey: IEZDTNCUMWPRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-nitro-3-(piperidin-1-yl)phenyl]piperazine
• IUPAC Traditional name: 1-[4-nitro-3-(piperidin-1-yl)phenyl]piperazine
• Synonyms: 1-(4-Nitro-3-piperidin-1-yl-phenyl)-piperazine; 1-(4-nitro-3-piperidin-1-ylphenyl)piperazine

Database IDs

• CAS Number: 346704-04-9
• MDL Number: MFCD01415681
• PubChem SID: 160979831
• PubChem CID: 2867076

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5384828
• LogD (pH = 7.4): 1.0062419
• Log P: 2.4437554
• Molar Refractivity: 84.1331 cm^3
• Polarizability: 31.115086 Å^3
• Polar Surface Area: 61.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false