2-[2-(thiophen-2-yl)ethyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 469620
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: C(=O)(c1[nH]nnc1)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1cnn[nH]1
• InChI: InChI=1S/C14H18N4OS/c19-14(13-10-15-17-16-13)18-8-2-1-4-11(18)6-7-12-5-3-9-20-12/h3,5,9-11H,1-2,4,6-8H2,(H,15,16,17)
• InChIKey: GHSJRZZAMFSMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophen-2-yl)ethyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 2-[2-(thiophen-2-yl)ethyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: 2-[2-(2-thienyl)ethyl]-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.128615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3060272
• LogD (pH = 7.4): 1.2646055
• Log P: 2.395265
• Molar Refractivity: 79.6764 cm^3
• Polarizability: 29.547287 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.72
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4