4-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-(thiophene-2-sulfonyl)piperidine

• ChemBase ID: 395028
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(n2nnc(c2)c2ccccc2)CC1
• Canonical SMILES: O=S(=O)(c1cccs1)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2S2/c22-25(23,17-7-4-12-24-17)20-10-8-15(9-11-20)21-13-16(18-19-21)14-5-2-1-3-6-14/h1-7,12-13,15H,8-11H2
• InChIKey: ZFALSYPCVLOEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-(thiophene-2-sulfonyl)piperidine
• IUPAC Traditional name: 4-(4-phenyl-1,2,3-triazol-1-yl)-1-(thiophene-2-sulfonyl)piperidine
• Synonyms: 4-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-(2-thienylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.863008
• LogD (pH = 7.4): 2.863009
• Log P: 2.863009
• Molar Refractivity: 107.8206 cm^3
• Polarizability: 39.24538 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -4.06
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3