1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 539035
• Molecular Formular: C13H15F3N2O2
• Molecular Mass: 288.2656096
• Monoisotopic Mass: 288.10856239
• SMILES: c1(c(=O)n(CCC(=O)N2CCCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1)CCn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)10-4-3-8-18(12(10)20)9-5-11(19)17-6-1-2-7-17/h3-4,8H,1-2,5-7,9H2
• InChIKey: OHGGWZAOLTVSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 1.3
• LOG S: -2.41
• Polar Surface Area: 42.31 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7617185
• LogD (pH = 7.4): 0.7617186
• Log P: 0.7617186
• Molar Refractivity: 68.1722 cm^3
• Polarizability: 24.579298 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4