N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 694403
• Molecular Formular: C22H21FN4O2S
• Molecular Mass: 424.4911432
• Monoisotopic Mass: 424.13692515
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1snnc1C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4O2S/c1-14-20(30-26-25-14)22(29)27-11-3-5-17(13-27)21(28)24-19-6-2-4-16(12-19)15-7-9-18(23)10-8-15/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,24,28)
• InChIKey: YAJBCPDVGFFCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(4'-fluoro-3-biphenylyl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5770326
• LogD (pH = 7.4): 3.5770326
• Log P: 3.5770328
• Molar Refractivity: 115.4612 cm^3
• Polarizability: 43.594757 Å^3
• Polar Surface Area: 75.19 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: 3.17
• LOG S: -6.22
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4