1,3-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one

• ChemBase ID: 836183
• Molecular Formular: C12H14F3N3O
• Molecular Mass: 273.2542696
• Monoisotopic Mass: 273.10889674
• SMILES: N1(C(C(=O)N(CC1)C)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: O=C1N(C)CCN(C1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O/c1-8-11(19)17(2)5-6-18(8)10-4-3-9(7-16-10)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: OOJRKOPHJFLMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• IUPAC Traditional name: 1,3-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• Synonyms: 1,3-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.729902
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7017355
• LogD (pH = 7.4): 1.849278
• Log P: 1.8515553
• Molar Refractivity: 64.842 cm^3
• Polarizability: 23.324018 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.96
• LOG S: -2.87
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2