N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase ID: 834644
• Molecular Formular: C17H16F4N4O2
• Molecular Mass: 384.3281528
• Monoisotopic Mass: 384.12093865
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H16F4N4O2/c18-13-3-2-11(17(19,20)21)10-14(13)24-16(26)25-8-4-12(5-9-25)27-15-22-6-1-7-23-15/h1-3,6-7,10,12H,4-5,8-9H2,(H,24,26)
• InChIKey: VENIRWIZZSSZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.325777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7527893
• LogD (pH = 7.4): 2.7527509
• Log P: 2.7528
• Molar Refractivity: 90.1757 cm^3
• Polarizability: 32.487236 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.44
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4