methyl 4-(4-acetylpiperazin-2-yl)benzoate

• ChemBase ID: 62126
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)C)CC(NCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1NCCN(C1)C(=O)C
• InChI: InChI=1S/C14H18N2O3/c1-10(17)16-8-7-15-13(9-16)11-3-5-12(6-4-11)14(18)19-2/h3-6,13,15H,7-9H2,1-2H3
• InChIKey: IZNRNLNQYOMIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-acetylpiperazin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-acetylpiperazin-2-yl)benzoate
• Synonyms: 4-(4-Acetyl-piperazin-2-yl)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD18381632
• PubChem SID: 162027865
• PubChem CID: 66509824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76151764
• LogD (pH = 7.4): 0.54454136
• Log P: 0.66885257
• Molar Refractivity: 71.3228 cm^3
• Polarizability: 27.807356 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false