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

• ChemBase ID: 125027
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(c2cc(OC)ccc2)CCN(CCC(=O)O)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)CCC(=O)O
• InChI: InChI=1S/C14H20N2O3/c1-19-13-4-2-3-12(11-13)16-9-7-15(8-10-16)6-5-14(17)18/h2-4,11H,5-10H2,1H3,(H,17,18)
• InChIKey: VJQUTRDUXKPESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219380
• PubChem CID: 22337279

CALCULATED PROPERTIES

• Acid pKa: 3.530692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2331573
• LogD (pH = 7.4): -1.2731193
• Log P: -1.2318048
• Molar Refractivity: 73.7839 cm^3
• Polarizability: 28.194677 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true