N-[4-(difluoromethoxy)-2-methylphenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 502561
• Molecular Formular: C15H18F2N2O2
• Molecular Mass: 296.3124264
• Monoisotopic Mass: 296.13363427
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N1CCC(=CC1)C)F
• InChI: InChI=1S/C15H18F2N2O2/c1-10-5-7-19(8-6-10)15(20)18-13-4-3-12(9-11(13)2)21-14(16)17/h3-5,9,14H,6-8H2,1-2H3,(H,18,20)
• InChIKey: YDTVPHWJGAVNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(difluoromethoxy)-2-methylphenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: N-[4-(difluoromethoxy)-2-methylphenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: N-[4-(difluoromethoxy)-2-methylphenyl]-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4949844
• LogD (pH = 7.4): 3.4949841
• Log P: 3.4949844
• Molar Refractivity: 78.291 cm^3
• Polarizability: 28.351849 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -3.72
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3