2-(3-methoxyphenyl)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 264669
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(N1CCNCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCNCC1
• InChI: InChI=1S/C13H18N2O2/c1-17-12-4-2-3-11(9-12)10-13(16)15-7-5-14-6-8-15/h2-4,9,14H,5-8,10H2,1H3
• InChIKey: PFFDWHCBSKJONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-(piperazin-1-yl)ethanone
• Synonyms: 2-(3-methoxyphenyl)-1-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD08442331
• PubChem SID: 164320579
• PubChem CID: 16769171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7170769
• LogD (pH = 7.4): -0.003025938
• Log P: 0.557804
• Molar Refractivity: 66.1998 cm^3
• Polarizability: 25.896996 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%