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

• ChemBase ID: 120854
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1(c2c(OC)cccc2)CCN(CC(=O)O)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-18-12-5-3-2-4-11(12)15-8-6-14(7-9-15)10-13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
• InChIKey: FZWBXBAKQDBTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215207
• PubChem CID: 20987360

CALCULATED PROPERTIES

• Acid pKa: 1.3788521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4709991
• LogD (pH = 7.4): -1.5124675
• Log P: -1.4706714
• Molar Refractivity: 69.0845 cm^3
• Polarizability: 26.358929 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true