N-(4-chloro-3-nitrobenzoyl)piperidine-1-carboxamide

• ChemBase ID: 83093
• Molecular Formular: C13H14ClN3O4
• Molecular Mass: 311.72096
• Monoisotopic Mass: 311.06728362
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)NC(=O)N1CCCCC1)Cl)[O-]
• Canonical SMILES: O=C(N1CCCCC1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H14ClN3O4/c14-10-5-4-9(8-11(10)17(20)21)12(18)15-13(19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,18,19)
• InChIKey: LNLLPQBLUPTBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-nitrobenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-chloro-3-nitrobenzoyl)piperidine-1-carboxamide
• Synonyms: N1-piperidinocarbonyl-4-chloro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00126335
• PubChem SID: 162070212
• PubChem CID: 2779584

CALCULATED PROPERTIES

• Acid pKa: 10.414355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3206887
• LogD (pH = 7.4): 2.320279
• Log P: 2.320696
• Molar Refractivity: 77.4439 cm^3
• Polarizability: 28.633347 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true