1-methyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 384205
• Molecular Formular: C18H18F3N3O2
• Molecular Mass: 365.3496296
• Monoisotopic Mass: 365.13511149
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H18F3N3O2/c1-24-14-7-3-2-5-11(14)9-13(17(24)26)16(25)23-15(18(19,20)21)12-6-4-8-22-10-12/h4,6,8-10,15H,2-3,5,7H2,1H3,(H,23,25)
• InChIKey: VYDKPFLFBPZBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: 1-methyl-2-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.236819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6538414
• LogD (pH = 7.4): 1.7085657
• Log P: 1.7149776
• Molar Refractivity: 90.7351 cm^3
• Polarizability: 33.15605 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.22
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4