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

• ChemBase ID: 272274
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(C(C(=O)O)C)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(C(=O)O)C
• InChI: InChI=1S/C14H20N2O3/c1-11(14(17)18)15-7-9-16(10-8-15)12-3-5-13(19-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,17,18)
• InChIKey: WSUNSBMYUKGODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoic acid
• Synonyms: 2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD12618962
• PubChem SID: 164328184
• PubChem CID: 42858650

CALCULATED PROPERTIES

• Acid pKa: 1.6816436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90776765
• LogD (pH = 7.4): -0.91900426
• Log P: -0.90778726
• Molar Refractivity: 73.5784 cm^3
• Polarizability: 28.193531 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.922

Product Information

• Purity: 95%