N-(2,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 532936
• Molecular Formular: C22H23F3N2O4
• Molecular Mass: 436.4242296
• Monoisotopic Mass: 436.16099189
• SMILES: C(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O4/c1-30-17-8-9-18(19(12-17)31-2)26-21(29)27-10-4-6-15(13-27)20(28)14-5-3-7-16(11-14)22(23,24)25/h3,5,7-9,11-12,15H,4,6,10,13H2,1-2H3,(H,26,29)
• InChIKey: WFXBAFUSILJGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8705258
• LogD (pH = 7.4): 3.8705194
• Log P: 3.8705258
• Molar Refractivity: 110.3362 cm^3
• Polarizability: 40.625607 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -5.89
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3