3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 670751
• Molecular Formular: C18H21F3N4O3
• Molecular Mass: 398.3795496
• Monoisotopic Mass: 398.15657521
• SMILES: C(C(=O)N1CC(=O)NCC1)C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O3/c19-18(20,21)13-4-2-1-3-12(13)10-24-7-6-23-17(28)14(24)9-16(27)25-8-5-22-15(26)11-25/h1-4,14H,5-11H2,(H,22,26)(H,23,28)
• InChIKey: LJYMLWAYONROSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• Synonyms: 3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-4-[2-(trifluoromethyl)benzyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.544306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.566285
• LogD (pH = 7.4): -0.20117356
• Log P: -0.19376345
• Molar Refractivity: 94.3883 cm^3
• Polarizability: 35.5146 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: 0.88
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4