2-(4-carbamoylpiperidin-1-yl)-5-nitrobenzoic acid

• ChemBase ID: 22142
• Molecular Formular: C13H15N3O5
• Molecular Mass: 293.2753
• Monoisotopic Mass: 293.1011706
• SMILES: c1(ccc(c(c1)C(=O)O)N1CCC(CC1)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H15N3O5/c14-12(17)8-3-5-15(6-4-8)11-2-1-9(16(20)21)7-10(11)13(18)19/h1-2,7-8H,3-6H2,(H2,14,17)(H,18,19)
• InChIKey: WNIUPGDWCZXMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylpiperidin-1-yl)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(4-carbamoylpiperidin-1-yl)-5-nitrobenzoic acid
• Synonyms: 2-(Piperidin-4-carboxamide-1-yl)-5-nitrobenzoic acid; 5-Nitro-2-(piperidin-4-carboxamide-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD09038305
• PubChem SID: 160985449
• PubChem CID: 26597428

CALCULATED PROPERTIES

• Acid pKa: 4.099273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4694898
• LogD (pH = 7.4): -2.1544206
• Log P: 0.9450248
• Molar Refractivity: 75.2716 cm^3
• Polarizability: 27.343952 Å^3
• Polar Surface Area: 129.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false