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

• ChemBase ID: 614178
• Molecular Formular: C22H20FN3O2S
• Molecular Mass: 409.4765032
• Monoisotopic Mass: 409.12602612
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)ncsc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cscn1)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(12-17)22(28)20-13-29-14-24-20/h1,3,5-9,11,13-14,17H,2,4,10,12H2,(H,25,27)
• InChIKey: QOXQKMSZIFSCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7691283
• LogD (pH = 7.4): 3.7691286
• Log P: 3.7691286
• Molar Refractivity: 111.624 cm^3
• Polarizability: 42.664032 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: -6.3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4