N-[2-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]-2-(trifluoromethyl)benzamide

• ChemBase ID: 780065
• Molecular Formular: C18H23F3N2O
• Molecular Mass: 340.3832296
• Monoisotopic Mass: 340.17624803
• SMILES: C(=O)(NC(C1=CCCN(C1)C)C(C)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCC=C(C1)C(C(C)C)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c1-12(2)16(13-7-6-10-23(3)11-13)22-17(24)14-8-4-5-9-15(14)18(19,20)21/h4-5,7-9,12,16H,6,10-11H2,1-3H3,(H,22,24)
• InChIKey: MERJUVWUCFNEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[2-methyl-1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)propyl]-2-(trifluoromethyl)benzamide
• Synonyms: N-[2-methyl-1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propyl]-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67207015
• LogD (pH = 7.4): 2.423784
• Log P: 3.5451696
• Molar Refractivity: 90.3093 cm^3
• Polarizability: 33.130955 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.03
• LOG S: -5.12
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4