2-[(4-methoxyphenyl)[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]acetic acid

• ChemBase ID: 36364
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1CCN(CC1)c1ccccc1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-28-19-9-7-18(8-10-19)24(16-21(26)27)15-20(25)23-13-11-22(12-14-23)17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,26,27)
• InChIKey: LMSPFCKQRAEKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]acetic acid
• Synonyms: {(4-Methoxyphenyl)[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino}acetic acid

Database IDs

• MDL Number: MFCD12027653
• PubChem SID: 160999671
• PubChem CID: 25220037

CALCULATED PROPERTIES

• Acid pKa: 4.2181263
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.79243064
• LogD (pH = 7.4): -0.8698263
• Log P: 1.841034
• Molar Refractivity: 107.2832 cm^3
• Polarizability: 40.458527 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