N-(2,6-difluorophenyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 610386
• Molecular Formular: C18H17F2N5OS
• Molecular Mass: 389.4222864
• Monoisotopic Mass: 389.11218763
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)Nc2c(F)cccc2F)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccsc1)Nc1c(F)cccc1F
• InChI: InChI=1S/C18H17F2N5OS/c19-14-2-1-3-15(20)17(14)21-18(26)24-7-4-13(5-8-24)25-10-16(22-23-25)12-6-9-27-11-12/h1-3,6,9-11,13H,4-5,7-8H2,(H,21,26)
• InChIKey: MFGIHUKQGLKLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,6-difluorophenyl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(2,6-difluorophenyl)-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.309789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2805438
• LogD (pH = 7.4): 3.2800434
• Log P: 3.280551
• Molar Refractivity: 110.4753 cm^3
• Polarizability: 37.53231 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -3.39
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3