2,4-dioxo-4-[4-(piperidin-1-yl)phenyl]butanoic acid

• ChemBase ID: 73427
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: N1(c2ccc(cc2)C(=O)CC(=O)C(=O)O)CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)CC(=O)C(=O)O
• InChI: InChI=1S/C15H17NO4/c17-13(10-14(18)15(19)20)11-4-6-12(7-5-11)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,19,20)
• InChIKey: MSACGCINQCCHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-4-[4-(piperidin-1-yl)phenyl]butanoic acid
• IUPAC Traditional name: 2,4-dioxo-4-[4-(piperidin-1-yl)phenyl]butanoic acid
• Synonyms: 2,4-Dioxo-4-(4-piperidin-1-yl)phenylbutanoic acid

Database IDs

• CAS Number: 394655-15-3
• MDL Number: MFCD06245356
• PubChem SID: 162038347
• PubChem CID: 2771650

CALCULATED PROPERTIES

• Acid pKa: 2.688089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.02169997
• LogD (pH = 7.4): -0.8284002
• Log P: 1.2650976
• Molar Refractivity: 74.7215 cm^3
• Polarizability: 27.985346 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant