1-(carbamoylmethyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 463925
• Molecular Formular: C16H19F4N3O2
• Molecular Mass: 361.3345728
• Monoisotopic Mass: 361.14133974
• SMILES: C(c1cc(c(CNC(=O)C2CN(CC(=O)N)CCC2)cc1)F)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H19F4N3O2/c17-13-6-12(16(18,19)20)4-3-10(13)7-22-15(25)11-2-1-5-23(8-11)9-14(21)24/h3-4,6,11H,1-2,5,7-9H2,(H2,21,24)(H,22,25)
• InChIKey: PFMYDXAFBCRFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.248255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80702996
• LogD (pH = 7.4): 0.8571876
• Log P: 1.2519853
• Molar Refractivity: 83.6444 cm^3
• Polarizability: 31.076906 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.71
• LOG S: -2.44
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6