3-(4-methyl-1H-pyrazol-5-yl)-1-(4-methylbenzenesulfonyl)piperidine

• ChemBase ID: 607081
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C16H21N3O2S/c1-12-5-7-15(8-6-12)22(20,21)19-9-3-4-14(11-19)16-13(2)10-17-18-16/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,17,18)
• InChIKey: GQBGZHSXGQPOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-5-yl)-1-(4-methylbenzenesulfonyl)piperidine
• IUPAC Traditional name: 3-(4-methyl-2H-pyrazol-3-yl)-1-(4-methylbenzenesulfonyl)piperidine
• Synonyms: 1-[(4-methylphenyl)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): 2.5123036
• LogD (pH = 7.4): 2.5124469
• Log P: 2.5124488
• Molar Refractivity: 88.4204 cm^3
• Polarizability: 34.014553 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: 2.67
• LOG S: -4.65
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2