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

• ChemBase ID: 386353
• Molecular Formular: C21H19FN4O3S
• Molecular Mass: 426.4639632
• Monoisotopic Mass: 426.11618971
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(Oc4c(F)cccc4)cc3)CC2)nsnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nsnc1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H19FN4O3S/c22-17-3-1-2-4-19(17)29-16-7-5-15(6-8-16)24-20(27)14-9-11-26(12-10-14)21(28)18-13-23-30-25-18/h1-8,13-14H,9-12H2,(H,24,27)
• InChIKey: DTPHMKRPJAYYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.189942
• LogD (pH = 7.4): 3.189942
• Log P: 3.189942
• Molar Refractivity: 112.4504 cm^3
• Polarizability: 41.320965 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -5.7
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5