4-(4-acetylpiperazine-1-carbonyl)benzoic acid

• ChemBase ID: 113931
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: C(=O)(N1CCN(C(=O)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H16N2O4/c1-10(17)15-6-8-16(9-7-15)13(18)11-2-4-12(5-3-11)14(19)20/h2-5H,6-9H2,1H3,(H,19,20)
• InChIKey: IICPRQBYFUNFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylpiperazine-1-carbonyl)benzoic acid
• IUPAC Traditional name: 4-(4-acetylpiperazine-1-carbonyl)benzoic acid
• Synonyms: 4-[(4-acetylpiperazin-1-yl)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD05862408
• PubChem SID: 162098971
• PubChem CID: 2050536

CALCULATED PROPERTIES

• Acid pKa: 3.7400172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7573559
• LogD (pH = 7.4): -3.2860913
• Log P: 0.0028350663
• Molar Refractivity: 72.5073 cm^3
• Polarizability: 27.092583 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.177

Product Information

• Purity: 95+%