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

• ChemBase ID: 841303
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C15H17N3O3S/c19-15(13-12-11(9-22-13)20-7-8-21-12)18-5-1-10(2-6-18)14-16-3-4-17-14/h3-4,9-10H,1-2,5-8H2,(H,16,17)
• InChIKey: YNJDTWBZPDAWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2032933
• LogD (pH = 7.4): 0.92630213
• Log P: 0.97154903
• Molar Refractivity: 81.9688 cm^3
• Polarizability: 31.106674 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: 1.33
• LOG S: -2.67
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2