3-(4-methyl-1H-pyrazol-5-yl)-1-(naphthalene-2-sulfonyl)piperidine

• ChemBase ID: 532300
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1cc2c(cc1)cccc2
• Canonical SMILES: Cc1cn[nH]c1C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H21N3O2S/c1-14-12-20-21-19(14)17-7-4-10-22(13-17)25(23,24)18-9-8-15-5-2-3-6-16(15)11-18/h2-3,5-6,8-9,11-12,17H,4,7,10,13H2,1H3,(H,20,21)
• InChIKey: BTBSTQHWEYUUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-5-yl)-1-(naphthalene-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-(4-methyl-2H-pyrazol-3-yl)-1-(naphthalene-2-sulfonyl)piperidine
• Synonyms: 3-(4-methyl-1H-pyrazol-5-yl)-1-(2-naphthylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.988359
• LogD (pH = 7.4): 2.9885023
• Log P: 2.9885042
• Molar Refractivity: 99.8294 cm^3
• Polarizability: 39.750507 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: 3.35
• LOG S: -5.28
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2