methyl 4-(piperazin-1-yl)benzoate

• ChemBase ID: 306899
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCNCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-12(15)10-2-4-11(5-3-10)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
• InChIKey: BFFGYMOQOGMTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(piperazin-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(piperazin-1-yl)benzoate
• Synonyms: methyl 4-piperazin-1-ylbenzoate

Database IDs

• CAS Number: 163210-97-7
• MDL Number: MFCD08234800

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.4401249
• LogD (pH = 7.4): 0.096839495
• Log P: 1.5488383
• Molar Refractivity: 63.2673 cm^3
• Polarizability: 24.048773 Å^3
• Polar Surface Area: 41.57 Å^2
• H Acceptors: 3