3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoic acid

• ChemBase ID: 17773
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(c2ccc(cc2)OC)CCN(CC1)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)CCC(=O)O
• InChI: InChI=1S/C14H20N2O3/c1-19-13-4-2-12(3-5-13)16-10-8-15(9-11-16)7-6-14(17)18/h2-5H,6-11H2,1H3,(H,17,18)
• InChIKey: MMWILMADDKBVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoic acid
• Synonyms: 3-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-propionic acid; 3-(4-(4-methoxyphenyl)piperazin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD06742322
• PubChem SID: 160981080
• PubChem CID: 4741832

CALCULATED PROPERTIES

• Acid pKa: 3.562643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2333323
• LogD (pH = 7.4): -1.269866
• Log P: -1.2316808
• Molar Refractivity: 73.7839 cm^3
• Polarizability: 28.193531 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false