N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-hydroxypiperidine-1-carboxamide

• ChemBase ID: 344705
• Molecular Formular: C12H20N4O2S
• Molecular Mass: 284.3778
• Monoisotopic Mass: 284.1306969
• SMILES: s1c(NC(=O)N2CC(O)CCC2)nnc1C(C)(C)C
• Canonical SMILES: OC1CCCN(C1)C(=O)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C12H20N4O2S/c1-12(2,3)9-14-15-10(19-9)13-11(18)16-6-4-5-8(17)7-16/h8,17H,4-7H2,1-3H3,(H,13,15,18)
• InChIKey: XYYYHTHPWBGUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-hydroxypiperidine-1-carboxamide
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.287844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4821151
• LogD (pH = 7.4): 1.4815886
• Log P: 1.4821225
• Molar Refractivity: 75.8422 cm^3
• Polarizability: 27.9116 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.29
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2