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

• ChemBase ID: 262280
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(CC(C(=O)N)CCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H16N2O3/c14-12(16)10-2-1-7-15(8-10)11-5-3-9(4-6-11)13(17)18/h3-6,10H,1-2,7-8H2,(H2,14,16)(H,17,18)
• InChIKey: POZFBOCPKOCIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carbamoylpiperidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3-carbamoylpiperidin-1-yl)benzoic acid
• Synonyms: 4-(3-carbamoylpiperidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11529162
• PubChem SID: 164318190
• PubChem CID: 43200255

CALCULATED PROPERTIES

• Acid pKa: 4.747174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3017038
• LogD (pH = 7.4): -1.4706498
• Log P: 1.0284777
• Molar Refractivity: 67.7929 cm^3
• Polarizability: 25.352238 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.316

Product Information

• Purity: 95%