1-(butane-1-sulfonyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 317111
• Molecular Formular: C15H22N4O2S2
• Molecular Mass: 354.49078
• Monoisotopic Mass: 354.11841796
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)c2cscc2)CC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C15H22N4O2S2/c1-2-3-10-23(20,21)18-7-4-14(5-8-18)19-11-15(16-17-19)13-6-9-22-12-13/h6,9,11-12,14H,2-5,7-8,10H2,1H3
• InChIKey: ZVMCRXXZHGNAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0585744
• LogD (pH = 7.4): 2.0585752
• Log P: 2.0585752
• Molar Refractivity: 102.5091 cm^3
• Polarizability: 37.048855 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.58
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5