N-[1-(4-methylphenyl)ethyl]-2-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)acetamide

• ChemBase ID: 437379
• Molecular Formular: C18H20F3N3O
• Molecular Mass: 351.3661096
• Monoisotopic Mass: 351.15584694
• SMILES: C(c1ncc(cc1)CNCC(=O)NC(c1ccc(cc1)C)C)(F)(F)F
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-12-3-6-15(7-4-12)13(2)24-17(25)11-22-9-14-5-8-16(23-10-14)18(19,20)21/h3-8,10,13,22H,9,11H2,1-2H3,(H,24,25)
• InChIKey: PUMXHNXGPDSOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methylphenyl)ethyl]-2-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)acetamide
• IUPAC Traditional name: N-[1-(4-methylphenyl)ethyl]-2-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)acetamide
• Synonyms: N-[1-(4-methylphenyl)ethyl]-2-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.84
• LOG S: -4.19
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 89.6269 cm^3
• Polarizability: 33.73737 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.70687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93012893
• LogD (pH = 7.4): 2.6272924
• Log P: 3.1268072