4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-methanesulfonylpiperidine

• ChemBase ID: 655747
• Molecular Formular: C13H24N4O2S
• Molecular Mass: 300.42026
• Monoisotopic Mass: 300.16199703
• SMILES: S(=O)(=O)(N1CCC(Cn2nnc(c2)CCCC)CC1)C
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H24N4O2S/c1-3-4-5-13-11-16(15-14-13)10-12-6-8-17(9-7-12)20(2,18)19/h11-12H,3-10H2,1-2H3
• InChIKey: FCFYDTNZUNRFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-methanesulfonylpiperidine
• IUPAC Traditional name: 4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-1-methanesulfonylpiperidine
• Synonyms: 4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(methylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95060873
• LogD (pH = 7.4): 0.9506133
• Log P: 0.9506134
• Molar Refractivity: 89.8801 cm^3
• Polarizability: 30.985777 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: 1.2
• LOG S: -2.42
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5