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

• ChemBase ID: 653076
• Molecular Formular: C18H22F3N3O2S
• Molecular Mass: 401.4463896
• Monoisotopic Mass: 401.13848262
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2S/c19-18(20,21)14-3-1-2-13(10-14)12-24-5-4-22-17(26)15(24)11-16(25)23-6-8-27-9-7-23/h1-3,10,15H,4-9,11-12H2,(H,22,26)
• InChIKey: QOBFQBDSSKRSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.657559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1688696
• LogD (pH = 7.4): 1.4393646
• Log P: 1.4442035
• Molar Refractivity: 98.9139 cm^3
• Polarizability: 37.246727 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -2.13
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4