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

• ChemBase编号: 599851
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H20N2O4S/c1-12-2-3-14(19-10-12)18(22)4-6-20(7-5-18)17(21)16-15-13(11-25-16)23-8-9-24-15/h2-3,10-11,22H,4-9H2,1H3
• InChIKey: QGBBRMDCIZSXTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.39756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2265629
• LogD (pH = 7.4): 1.3434194
• Log P: 1.3451529
• 摩尔折射率: 93.5159 cm^3
• 极化性: 35.75715 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 2