1-[2-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 403627
• Molecular Formular: C20H25F3N2O2
• Molecular Mass: 382.4199096
• Monoisotopic Mass: 382.18681271
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O2/c21-20(22,23)16-6-3-5-15(13-16)14-19(27)25-11-2-1-7-17(25)9-12-24-10-4-8-18(24)26/h3,5-6,13,17H,1-2,4,7-12,14H2
• InChIKey: GTNLDFRLVGDTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 1-[2-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5718868
• LogD (pH = 7.4): 2.5718868
• Log P: 2.5718868
• Molar Refractivity: 96.8181 cm^3
• Polarizability: 36.29683 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.65
• LOG S: -4.25
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6