1-(4-methylphenyl)-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 265087
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(CN1CCNCC1)c1ccc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)CN1CCNCC1
• InChI: InChI=1S/C13H18N2O/c1-11-2-4-12(5-3-11)13(16)10-15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
• InChIKey: MNGIWWWGIQAVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-2-(piperazin-1-yl)ethanone
• Synonyms: 1-(4-methylphenyl)-2-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD06254928
• PubChem SID: 164320997
• PubChem CID: 4738715

CALCULATED PROPERTIES

• Acid pKa: 17.16951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6891185
• LogD (pH = 7.4): -0.30895117
• Log P: 1.3998848
• Molar Refractivity: 65.6864 cm^3
• Polarizability: 25.528444 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%