1-acetyl-4-(4-methoxyphenyl)piperazine-2-carboxylic acid

• ChemBase ID: 62789
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C1(N(C(=O)C)CCN(C1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C(=O)O)C(=O)C
• InChI: InChI=1S/C14H18N2O4/c1-10(17)16-8-7-15(9-13(16)14(18)19)11-3-5-12(20-2)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,18,19)
• InChIKey: KXIDGDPOGWYPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-4-(4-methoxyphenyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-acetyl-4-(4-methoxyphenyl)piperazine-2-carboxylic acid
• Synonyms: 1-Acetyl-4-(4-methoxy-phenyl)-piperazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18381529
• PubChem SID: 162028528
• PubChem CID: 66509730

CALCULATED PROPERTIES

• Acid pKa: 2.7403345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.175465
• LogD (pH = 7.4): -2.6406832
• Log P: 0.111410275
• Molar Refractivity: 73.101 cm^3
• Polarizability: 27.924473 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false