3-cyano-N-[4-ethoxy-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 494953
• Molecular Formular: C16H18F3N3O2
• Molecular Mass: 341.3282296
• Monoisotopic Mass: 341.13511149
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1CCCC(C1)C#N
• InChI: InChI=1S/C16H18F3N3O2/c1-2-24-14-6-5-12(8-13(14)16(17,18)19)21-15(23)22-7-3-4-11(9-20)10-22/h5-6,8,11H,2-4,7,10H2,1H3,(H,21,23)
• InChIKey: SJAQRAQBKFVBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-[4-ethoxy-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-cyano-N-[4-ethoxy-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-cyano-N-[4-ethoxy-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.738796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.688715
• LogD (pH = 7.4): 2.6887147
• Log P: 2.688715
• Molar Refractivity: 83.7838 cm^3
• Polarizability: 30.225113 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.52
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 4