2-(4-benzylpiperazine-1-carbonyl)benzoic acid

• ChemBase ID: 21804
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H20N2O3/c22-18(16-8-4-5-9-17(16)19(23)24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,23,24)
• InChIKey: OZJFDNRCHHJCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazine-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(4-benzylpiperazine-1-carbonyl)benzoic acid
• Synonyms: 2-[(4-Benzyl-1-piperazinyl)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD02708618
• PubChem SID: 160985111
• PubChem CID: 904042

CALCULATED PROPERTIES

• Acid pKa: 3.542477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13912378
• LogD (pH = 7.4): -0.58279467
• Log P: -0.1384812
• Molar Refractivity: 92.8487 cm^3
• Polarizability: 35.082546 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false