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

• ChemBase ID: 555770
• Molecular Formular: C15H18ClN3O2S
• Molecular Mass: 339.84032
• Monoisotopic Mass: 339.08082551
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C15H18ClN3O2S/c1-11-9-17-18-15(11)12-4-3-7-19(10-12)22(20,21)14-6-2-5-13(16)8-14/h2,5-6,8-9,12H,3-4,7,10H2,1H3,(H,17,18)
• InChIKey: VLKIFELBKFINCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(3-chlorobenzenesulfonyl)-3-(4-methyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(3-chlorophenyl)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): 2.602927
• LogD (pH = 7.4): 2.6030703
• Log P: 2.6030722
• Molar Refractivity: 88.184 cm^3
• Polarizability: 34.15585 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: 2.88
• LOG S: -4.86
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2