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

• ChemBase编号: 772473
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C17H20N4O4S/c18-13(22)9-21-6-3-19-16(21)11-1-4-20(5-2-11)17(23)15-14-12(10-26-15)24-7-8-25-14/h3,6,10-11H,1-2,4-5,7-9H2,(H2,18,22)
• InChIKey: YMLYKBTZDGVKNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.468078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77732843
• LogD (pH = 7.4): -0.15985394
• Log P: -0.13373421
• 摩尔折射率: 94.7723 cm^3
• 极化性: 36.051903 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.48
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4