4-hydroxy-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 470144
• Molecular Formular: C8H12N4O2S
• Molecular Mass: 228.27148
• Monoisotopic Mass: 228.06809664
• SMILES: C(=O)(Nc1scnn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Nc1scnn1
• InChI: InChI=1S/C8H12N4O2S/c13-6-1-3-12(4-2-6)8(14)10-7-11-9-5-15-7/h5-6,13H,1-4H2,(H,10,11,14)
• InChIKey: OFEHCCRXPHUUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• Synonyms: 4-hydroxy-N-1,3,4-thiadiazol-2-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.207249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8978899
• LogD (pH = 7.4): -0.8985242
• Log P: -0.89788157
• Molar Refractivity: 57.9199 cm^3
• Polarizability: 20.707573 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.65
• LOG S: -0.77
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 1