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

• ChemBase ID: 62772
• Molecular Formular: C13H15FN2O3
• Molecular Mass: 266.2682032
• Monoisotopic Mass: 266.10667057
• SMILES: C1(N(C(=O)C)CCN(C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C13H15FN2O3/c1-9(17)16-7-6-15(8-12(16)13(18)19)11-4-2-10(14)3-5-11/h2-5,12H,6-8H2,1H3,(H,18,19)
• InChIKey: CKWFNYKZAABJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691455
• PubChem SID: 162028511
• PubChem CID: 66509729

CALCULATED PROPERTIES

• Acid pKa: 3.8215415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7223701
• LogD (pH = 7.4): -2.2780097
• Log P: 0.86547107
• Molar Refractivity: 66.8542 cm^3
• Polarizability: 25.130684 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false