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

• ChemBase ID: 307758
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C14H20N2O2/c1-12-3-2-4-13(11-12)16-9-7-15(8-10-16)6-5-14(17)18/h2-4,11H,5-10H2,1H3,(H,17,18)
• InChIKey: GDDMWIBZSURPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
• Synonyms: 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid

Database IDs

• CAS Number: 500294-64-4
• MDL Number: MFCD06742328

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5621124
• LogD (pH = 7.4): -0.5888174
• Log P: -0.55906445
• Molar Refractivity: 72.3619 cm^3
• Polarizability: 27.430698 Å^3
• Polar Surface Area: 43.78 Å^2