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

• ChemBase ID: 36365
• Molecular Formular: C21H24FN3O4
• Molecular Mass: 401.4313632
• Monoisotopic Mass: 401.17508448
• SMILES: C(=O)(N1CCN(c2c(F)cccc2)CC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCN(CC1)c1ccccc1F)CC(=O)O
• InChI: InChI=1S/C21H24FN3O4/c1-29-17-8-6-16(7-9-17)25(15-21(27)28)14-20(26)24-12-10-23(11-13-24)19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3,(H,27,28)
• InChIKey: DASZWXTYQPYNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027654
• PubChem SID: 160999672
• PubChem CID: 25220038

CALCULATED PROPERTIES

• Acid pKa: 3.9993253
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.89078146
• LogD (pH = 7.4): -0.7585352
• Log P: 2.4009364
• Molar Refractivity: 107.4996 cm^3
• Polarizability: 40.170483 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false