4,4-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 744130
• Molecular Formular: C9H12F2N4OS
• Molecular Mass: 262.2795864
• Monoisotopic Mass: 262.06998846
• SMILES: n1c(NC(=O)N2CCC(CC2)(F)F)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1snc(n1)C
• InChI: InChI=1S/C9H12F2N4OS/c1-6-12-7(17-14-6)13-8(16)15-4-2-9(10,11)3-5-15/h2-5H2,1H3,(H,12,13,14,16)
• InChIKey: HTIPLQPEDKNYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4,4-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 4,4-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2347355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7771268
• LogD (pH = 7.4): 1.7765275
• Log P: 1.7771405
• Molar Refractivity: 60.1131 cm^3
• Polarizability: 21.475834 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.47
• LOG S: -1.51
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1