4-(4-carbamoylpiperidin-1-yl)-3-nitrobenzoic acid

• ChemBase ID: 22144
• Molecular Formular: C13H15N3O5
• Molecular Mass: 293.2753
• Monoisotopic Mass: 293.1011706
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)N)C(=O)O
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H15N3O5/c14-12(17)8-3-5-15(6-4-8)10-2-1-9(13(18)19)7-11(10)16(20)21/h1-2,7-8H,3-6H2,(H2,14,17)(H,18,19)
• InChIKey: FZJFGIHHQKBXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carbamoylpiperidin-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(4-carbamoylpiperidin-1-yl)-3-nitrobenzoic acid
• Synonyms: 3-Nitro-4-(piperidin-4-carboxamide-1-yl)benzoic acid; 3-Nitro-4-(piperidin-4-carboxamide-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD02937553
• PubChem SID: 160985451
• PubChem CID: 15995422

CALCULATED PROPERTIES

• Acid pKa: 4.3434963
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.23905833
• LogD (pH = 7.4): -1.9859806
• Log P: 0.9450248
• Molar Refractivity: 75.2716 cm^3
• Polarizability: 27.344742 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