4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(propane-1-sulfonyl)piperidine

• ChemBase ID: 575425
• Molecular Formular: C14H26N4O2S
• Molecular Mass: 314.44684
• Monoisotopic Mass: 314.17764709
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CCCC)CC1)CCC
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)S(=O)(=O)CCC
• InChI: InChI=1S/C14H26N4O2S/c1-3-5-6-13-12-18(16-15-13)14-7-9-17(10-8-14)21(19,20)11-4-2/h12,14H,3-11H2,1-2H3
• InChIKey: KFNLOSVIUDSWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(propane-1-sulfonyl)piperidine
• IUPAC Traditional name: 4-(4-butyl-1,2,3-triazol-1-yl)-1-(propane-1-sulfonyl)piperidine
• Synonyms: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(propylsulfonyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -2.9
• Polar Surface Area: 68.09 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5215276
• LogD (pH = 7.4): 1.5215322
• Log P: 1.5215322
• Molar Refractivity: 94.4585 cm^3
• Polarizability: 32.895855 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6