N-[4-(3-fluorophenyl)phenyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 420437
• Molecular Formular: C22H20FN3O2S
• Molecular Mass: 409.4765032
• Monoisotopic Mass: 409.12602612
• SMILES: N1(C(=O)c2scnc2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cncs1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H20FN3O2S/c23-18-5-1-3-16(11-18)15-6-8-19(9-7-15)25-21(27)17-4-2-10-26(13-17)22(28)20-12-24-14-29-20/h1,3,5-9,11-12,14,17H,2,4,10,13H2,(H,25,27)
• InChIKey: PYUZUMCBOFOUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5157132
• LogD (pH = 7.4): 3.5157175
• Log P: 3.5157177
• Molar Refractivity: 111.7801 cm^3
• Polarizability: 42.66885 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -6.0
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4