1-(2,4-difluorobenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 641740
• Molecular Formular: C15H17F2N3O2S
• Molecular Mass: 341.3761864
• Monoisotopic Mass: 341.10095424
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N1CC(c2c(cn[nH]2)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C15H17F2N3O2S/c1-10-8-18-19-15(10)11-3-2-6-20(9-11)23(21,22)14-5-4-12(16)7-13(14)17/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,18,19)
• InChIKey: KDHXZAWSHKEWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorobenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(2,4-difluorobenzenesulfonyl)-3-(4-methyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(2,4-difluorophenyl)sulfonyl]-3-(4-methyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.284286
• LogD (pH = 7.4): 2.2844296
• Log P: 2.2844312
• Molar Refractivity: 83.812 cm^3
• Polarizability: 31.726772 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.56
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2