2-[2-(thiophen-2-yl)ethyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase ID: 397498
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H22N4OS/c25-20(16-5-3-7-18(13-16)23-14-21-22-15-23)24-11-2-1-6-17(24)9-10-19-8-4-12-26-19/h3-5,7-8,12-15,17H,1-2,6,9-11H2
• InChIKey: VQSYFKUMLOESEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophen-2-yl)ethyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC Traditional name: 2-[2-(thiophen-2-yl)ethyl]-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidine
• Synonyms: 2-[2-(2-thienyl)ethyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3545327
• LogD (pH = 7.4): 3.354667
• Log P: 3.3546686
• Molar Refractivity: 115.9191 cm^3
• Polarizability: 39.770103 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.2
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5