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

• ChemBase ID: 558761
• Molecular Formular: C16H19F4N3O2
• Molecular Mass: 361.3345728
• Monoisotopic Mass: 361.14133974
• SMILES: C(c1cc(c(CNC(=O)C2CCN(CC(=O)N)CC2)cc1)F)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H19F4N3O2/c17-13-7-12(16(18,19)20)2-1-11(13)8-22-15(25)10-3-5-23(6-4-10)9-14(21)24/h1-2,7,10H,3-6,8-9H2,(H2,21,24)(H,22,25)
• InChIKey: ILNAOHYNWWAOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.268858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73982805
• LogD (pH = 7.4): 0.8245927
• Log P: 1.0960778
• Molar Refractivity: 83.7984 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: 0.49
• LOG S: -2.25
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6