1-ethyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase ID: 762845
• Molecular Formular: C25H26F3N3O4
• Molecular Mass: 489.4868496
• Monoisotopic Mass: 489.18754099
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCC(CC1)Oc1cnccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)Oc1cccnc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O4/c1-2-31-22(33)15-24(23(31)34,17-5-3-6-18(13-17)25(26,27)28)14-21(32)30-11-8-19(9-12-30)35-20-7-4-10-29-16-20/h3-7,10,13,16,19H,2,8-9,11-12,14-15H2,1H3
• InChIKey: IOXILEFKLNTLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-ethyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• Synonyms: 1-ethyl-3-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.609669
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8286995
• LogD (pH = 7.4): 1.8959931
• Log P: 1.8969407
• Molar Refractivity: 120.7802 cm^3
• Polarizability: 45.80838 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -5.75
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 5