2-(2-methoxyphenyl)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 264895
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(N1CCNCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCNCC1
• InChI: InChI=1S/C13H18N2O2/c1-17-12-5-3-2-4-11(12)10-13(16)15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
• InChIKey: UXKYJJYUAGLHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11164351
• PubChem SID: 164320805
• PubChem CID: 43082782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7170769
• LogD (pH = 7.4): -0.0030259355
• Log P: 0.557804
• Molar Refractivity: 66.1998 cm^3
• Polarizability: 25.897167 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%