N3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 503570
• Molecular Formular: C15H17F4N3O2
• Molecular Mass: 347.3079928
• Monoisotopic Mass: 347.12568968
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(cc(C(F)(F)F)cc2)F)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H17F4N3O2/c16-12-6-11(15(17,18)19)4-3-9(12)7-21-13(23)10-2-1-5-22(8-10)14(20)24/h3-4,6,10H,1-2,5,7-8H2,(H2,20,24)(H,21,23)
• InChIKey: XLXLWKUYMLELMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-fluoro-4-(trifluoromethyl)benzyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.150752
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4742932
• LogD (pH = 7.4): 1.4742928
• Log P: 1.4742934
• Molar Refractivity: 78.6855 cm^3
• Polarizability: 28.929726 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.01
• LOG S: -3.05
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4