2-(naphthalen-1-yloxy)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 256977
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(N1CCNCC1)COc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCNCC1)COc1cccc2c1cccc2
• InChI: InChI=1S/C16H18N2O2/c19-16(18-10-8-17-9-11-18)12-20-15-7-3-5-13-4-1-2-6-14(13)15/h1-7,17H,8-12H2
• InChIKey: BUGOSOINZUJAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yloxy)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(naphthalen-1-yloxy)-1-(piperazin-1-yl)ethanone
• Synonyms: 1-[(1-naphthyloxy)acetyl]piperazine

Database IDs

• MDL Number: MFCD04116573
• PubChem SID: 164312887
• PubChem CID: 2760162

CALCULATED PROPERTIES

• Acid pKa: 16.562235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88727105
• LogD (pH = 7.4): 0.82676256
• Log P: 1.3875158
• Molar Refractivity: 77.427 cm^3
• Polarizability: 31.58763 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%