1-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 159327
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(CCN(CC1)c1ccc(cc1)OCOC)C(=O)C
• Canonical SMILES: COCOc1ccc(cc1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H20N2O3/c1-12(17)15-7-9-16(10-8-15)13-3-5-14(6-4-13)19-11-18-2/h3-6H,7-11H2,1-2H3
• InChIKey: JGTPWPCAOYUPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}ethanone
• Synonyms: 1-[4-[4-(methoxymethoxy)phenyl]-1-piperazinyl]ethanone; 1-Acetyl-4-[4-(methoxymethoxy)phenyl]piperazine

Database IDs

• PubChem SID: 162253462
• PubChem CID: 71312939

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0512996
• LogD (pH = 7.4): 1.0606374
• Log P: 1.0607578
• Molar Refractivity: 73.1241 cm^3
• Polarizability: 28.058464 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pink Solid

DETAILS

Toronto Research Chemicals - A179255

Intermediate in the production of Posaconazole.