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

• ChemBase ID: 694716
• Molecular Formular: C18H21F3N4O3
• Molecular Mass: 398.3795496
• Monoisotopic Mass: 398.15657521
• SMILES: C(C(=O)N1CC(=O)NCC1)C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O3/c19-18(20,21)13-3-1-2-12(8-13)10-24-6-5-23-17(28)14(24)9-16(27)25-7-4-22-15(26)11-25/h1-3,8,14H,4-7,9-11H2,(H,22,26)(H,23,28)
• InChIKey: LDKFXNRMAQLXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.546817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4814548
• LogD (pH = 7.4): -0.19890407
• Log P: -0.19376345
• Molar Refractivity: 94.3883 cm^3
• Polarizability: 35.51459 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: -1.83
• LOG S: -1.85
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5