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

• ChemBase ID: 381604
• Molecular Formular: C16H21F3N2O3
• Molecular Mass: 346.3447496
• Monoisotopic Mass: 346.1504272
• SMILES: C(=O)(N1CC(OC)CCC1)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1CCCC(C1)OC
• InChI: InChI=1S/C16H21F3N2O3/c1-3-24-14-7-6-11(9-13(14)16(17,18)19)20-15(22)21-8-4-5-12(10-21)23-2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,22)
• InChIKey: VLNWMLLXWJVBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.820337
• LogD (pH = 7.4): 2.8203368
• Log P: 2.820337
• Molar Refractivity: 84.8313 cm^3
• Polarizability: 31.065832 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.46
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5