2-(thiophen-2-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 695034
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1(cnnc1)C1CCN(C(=O)Cc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Cc1cccs1
• InChI: InChI=1S/C13H16N4OS/c18-13(8-12-2-1-7-19-12)16-5-3-11(4-6-16)17-9-14-15-10-17/h1-2,7,9-11H,3-6,8H2
• InChIKey: XSGIXFXKVMFVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(thiophen-2-yl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(2-thienylacetyl)-4-(4H-1,2,4-triazol-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11866014
• LogD (pH = 7.4): 0.11891856
• Log P: 0.11892185
• Molar Refractivity: 75.4598 cm^3
• Polarizability: 27.9181 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.53
• LOG S: -1.67
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3