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

• ChemBase ID: 361023
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C17H21N3O3S/c1-2-11-8-18-19-14(11)12-4-3-5-20(9-12)17(21)16-15-13(10-24-16)22-6-7-23-15/h8,10,12H,2-7,9H2,1H3,(H,18,19)
• InChIKey: HSLGVHVYQJIXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.114083
• LogD (pH = 7.4): 2.1142178
• Log P: 2.1142194
• Molar Refractivity: 92.748 cm^3
• Polarizability: 34.682587 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.36
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3