3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 855343
• Molecular Formular: C17H17F3N2O2
• Molecular Mass: 338.3242896
• Monoisotopic Mass: 338.12421245
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2/c1-12-3-2-4-16(24)22(12)10-9-15(23)21-11-13-5-7-14(8-6-13)17(18,19)20/h2-8H,9-11H2,1H3,(H,21,23)
• InChIKey: LDVVIGRLXIYCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[4-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1766617
• LogD (pH = 7.4): 2.1766617
• Log P: 2.1766617
• Molar Refractivity: 86.8503 cm^3
• Polarizability: 31.03786 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.8
• LOG S: -3.2
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6