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

• ChemBase ID: 493658
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C17H20N4O4S/c18-13(22)9-20-5-3-19-16(20)11-2-1-4-21(8-11)17(23)15-14-12(10-26-15)24-6-7-25-14/h3,5,10-11H,1-2,4,6-9H2,(H2,18,22)
• InChIKey: JAJKWTIDBYZQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.398761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6073073
• LogD (pH = 7.4): -0.0024531751
• Log P: 0.022173243
• Molar Refractivity: 94.6183 cm^3
• Polarizability: 36.051815 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.52
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4