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

• ChemBase编号: 841303
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2032933
• LogD (pH = 7.4): 0.92630213
• Log P: 0.97154903
• 摩尔折射率: 81.9688 cm^3
• 极化性: 31.106674 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.67
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2