5-[4-(2-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid

• ChemBase ID: 10852
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)CCCC(=O)O)CCN(c2ccccc2OC)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CCCC(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-22-14-6-3-2-5-13(14)17-9-11-18(12-10-17)15(19)7-4-8-16(20)21/h2-3,5-6H,4,7-12H2,1H3,(H,20,21)
• InChIKey: WTVOCFSOTYTTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[4-(2-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid
• Synonyms: 5-[4-(2-Methoxyphenyl)-piperazin-1-yl]-5-oxo-pentanoic acid

Database IDs

• CAS Number: 331274-58-9
• MDL Number: MFCD00591041
• PubChem SID: 160974159
• PubChem CID: 749316

CALCULATED PROPERTIES

• Acid pKa: 4.366625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.095715314
• LogD (pH = 7.4): -1.6531781
• Log P: 1.2670637
• Molar Refractivity: 82.7654 cm^3
• Polarizability: 31.589952 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false