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

• ChemBase ID: 580938
• Molecular Formular: C15H28N4O2S
• Molecular Mass: 328.47342
• Monoisotopic Mass: 328.19329716
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CCCC)CC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)S(=O)(=O)CCCC
• InChI: InChI=1S/C15H28N4O2S/c1-3-5-7-14-13-19(17-16-14)15-8-10-18(11-9-15)22(20,21)12-6-4-2/h13,15H,3-12H2,1-2H3
• InChIKey: RZUYZUNVBFDXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9660964
• LogD (pH = 7.4): 1.9661008
• Log P: 1.9661009
• Molar Refractivity: 99.0595 cm^3
• Polarizability: 34.730297 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.45
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7