2-methyl-N-[1-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)propyl]-3-(trifluoromethyl)benzamide

• ChemBase ID: 641700
• Molecular Formular: C18H23F3N2O
• Molecular Mass: 340.3832296
• Monoisotopic Mass: 340.17624803
• SMILES: C(=O)(c1c(c(C(F)(F)F)ccc1)C)NC(C1=CCN(CC1)C)CC
• Canonical SMILES: CCC(C1=CCN(CC1)C)NC(=O)c1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c1-4-16(13-8-10-23(3)11-9-13)22-17(24)14-6-5-7-15(12(14)2)18(19,20)21/h5-8,16H,4,9-11H2,1-3H3,(H,22,24)
• InChIKey: HMKFCJRNVXCMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)propyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-methyl-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propyl]-3-(trifluoromethyl)benzamide
• Synonyms: 2-methyl-N-[1-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)propyl]-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9234332
• LogD (pH = 7.4): 2.6908853
• Log P: 3.693618
• Molar Refractivity: 90.8789 cm^3
• Polarizability: 33.058712 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: 4.27
• LOG S: -5.33
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4