2-({2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid

• ChemBase ID: 36400
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CN(c1ccccc1)CC(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O3/c21-16-6-8-18(9-7-16)22-10-12-23(13-11-22)19(25)14-24(15-20(26)27)17-4-2-1-3-5-17/h1-9H,10-15H2,(H,26,27)
• InChIKey: HONXSSHIMGIURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: ({2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• Synonyms: [{2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027691
• PubChem SID: 160999707
• PubChem CID: 25220075

CALCULATED PROPERTIES

• Acid pKa: 4.2955055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2965719
• LogD (pH = 7.4): -0.43166974
• Log P: 2.3294299
• Molar Refractivity: 101.0364 cm^3
• Polarizability: 37.62698 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false