1-(2-methoxyphenyl)-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-2-one

• ChemBase ID: 579265
• Molecular Formular: C16H18F4N2O4
• Molecular Mass: 378.3187328
• Monoisotopic Mass: 378.12026995
• SMILES: N1(C(=O)CN(C(=O)COCC(C(F)F)(F)F)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H18F4N2O4/c1-25-12-5-3-2-4-11(12)22-7-6-21(8-13(22)23)14(24)9-26-10-16(19,20)15(17)18/h2-5,15H,6-10H2,1H3
• InChIKey: AGQQHWVWWHAVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-2-one
• Synonyms: 1-(2-methoxyphenyl)-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253657
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8570758
• LogD (pH = 7.4): 0.85707575
• Log P: 0.8570758
• Molar Refractivity: 81.9131 cm^3
• Polarizability: 31.134417 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.81
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7