1-methanesulfonyl-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 643146
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: S(=O)(=O)(N1C(CCn2nccc2)CCCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C11H19N3O2S/c1-17(15,16)14-9-3-2-5-11(14)6-10-13-8-4-7-12-13/h4,7-8,11H,2-3,5-6,9-10H2,1H3
• InChIKey: FCROAZAACXHMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-methanesulfonyl-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-(methylsulfonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11164044
• LogD (pH = 7.4): 0.11177477
• Log P: 0.111776486
• Molar Refractivity: 77.5303 cm^3
• Polarizability: 26.484064 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.03
• LOG S: -1.96
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3