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

• ChemBase ID: 121141
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(c2ccc(cc2)Cl)CCN(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClN2O2/c14-11-1-3-12(4-2-11)16-9-7-15(8-10-16)6-5-13(17)18/h1-4H,5-10H2,(H,17,18)
• InChIKey: HYSSSHHTYRJLDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215494
• PubChem CID: 42656594

CALCULATED PROPERTIES

• Acid pKa: 3.5236328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.471492
• LogD (pH = 7.4): -0.51190215
• Log P: -0.47019416
• Molar Refractivity: 72.1255 cm^3
• Polarizability: 27.543905 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true