3-(1H-pyrazol-5-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine

• ChemBase ID: 503750
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C15H17N3O3S/c19-15(14-13-12(9-22-14)20-6-7-21-13)18-5-1-2-10(8-18)11-3-4-16-17-11/h3-4,9-10H,1-2,5-8H2,(H,16,17)
• InChIKey: LVRAYONEISRNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-5-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• IUPAC Traditional name: 3-(2H-pyrazol-3-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• Synonyms: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.15607
• LogD (pH = 7.4): 1.1562271
• Log P: 1.1562295
• Molar Refractivity: 83.1058 cm^3
• Polarizability: 31.100096 Å^3
• Polar Surface Area: 67.45 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: 2.09
• LOG S: -3.31
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2