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

• ChemBase ID: 365821
• Molecular Formular: C22H20FN3O2S
• Molecular Mass: 409.4765032
• Monoisotopic Mass: 409.12602612
• SMILES: N1(C(=O)c2scnc2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cncs1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FN3O2S/c23-18-8-6-15(7-9-18)16-3-1-5-19(11-16)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: XBPGWDYUCGLWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835078
• 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: 42.66752 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: -6.07
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4