2-({2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}(phenyl)amino)acetic acid

• ChemBase ID: 36402
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CN(c1ccccc1)CC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H22N4O3/c24-18(14-23(15-19(25)26)16-6-2-1-3-7-16)22-12-10-21(11-13-22)17-8-4-5-9-20-17/h1-9H,10-15H2,(H,25,26)
• InChIKey: HPKDEKSRVJINQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: ({2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}(phenyl)amino)acetic acid
• Synonyms: [[2-Oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027693
• PubChem SID: 160999709
• PubChem CID: 25220077

CALCULATED PROPERTIES

• Acid pKa: 4.1893835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.14717798
• LogD (pH = 7.4): -0.7855696
• Log P: 0.19071329
• Molar Refractivity: 98.9766 cm^3
• Polarizability: 37.0469 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false