1-(2,4-difluorobenzenesulfonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 660732
• Molecular Formular: C16H19F2N3O2S
• Molecular Mass: 355.4027664
• Monoisotopic Mass: 355.1166043
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H19F2N3O2S/c17-13-5-6-16(15(18)12-13)24(22,23)21-10-2-1-4-14(21)7-11-20-9-3-8-19-20/h3,5-6,8-9,12,14H,1-2,4,7,10-11H2
• InChIKey: VZXXSRMYDPGXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorobenzenesulfonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(2,4-difluorobenzenesulfonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(2,4-difluorophenyl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5115705
• LogD (pH = 7.4): 2.5117047
• Log P: 2.5117064
• Molar Refractivity: 98.1121 cm^3
• Polarizability: 33.621517 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -4.18
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4