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

• ChemBase ID: 358514
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CC(c2c(cn[nH]2)C)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C)OC
• InChI: InChI=1S/C17H23N3O4S/c1-12-10-18-19-17(12)13-5-4-8-20(11-13)25(21,22)16-9-14(23-2)6-7-15(16)24-3/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,18,19)
• InChIKey: OWFNFCCWABRFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6835396
• LogD (pH = 7.4): 1.683683
• Log P: 1.683685
• Molar Refractivity: 96.3056 cm^3
• Polarizability: 37.327957 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -3.75
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 2