4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 12539
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C1N(CCN(C1)C(=O)CCC(=O)O)c1ccccc1OC
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-21-13-5-3-2-4-12(13)16-8-10-17(11-9-16)14(18)6-7-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)
• InChIKey: XYMOYUJPBNIGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD00587278
• PubChem SID: 160975846
• PubChem CID: 822887

CALCULATED PROPERTIES

• Acid pKa: 4.171371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5430104
• LogD (pH = 7.4): -2.2433364
• Log P: 0.7138217
• Molar Refractivity: 78.1644 cm^3
• Polarizability: 29.757475 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false