N-(3-methoxypropyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 689559
• Molecular Formular: C18H23F3N2O3
• Molecular Mass: 372.3820296
• Monoisotopic Mass: 372.16607727
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCOC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c1-26-9-3-8-22-17(25)14-6-7-16(24)23(12-14)11-13-4-2-5-15(10-13)18(19,20)21/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H,22,25)
• InChIKey: GQDBERMPXFLYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4993266
• LogD (pH = 7.4): 1.4993266
• Log P: 1.4993267
• Molar Refractivity: 91.0556 cm^3
• Polarizability: 34.117107 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.75
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6