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

• ChemBase编号: 622104
• 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(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H20N2O4S/c21-18(17-16-15(12-25-17)22-8-9-23-16)20-6-3-14(4-7-20)24-11-13-2-1-5-19-10-13/h1-2,5,10,12,14H,3-4,6-9,11H2
• InChIKey: CFOUHIDPBOFRNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1050898
• LogD (pH = 7.4): 1.1644136
• Log P: 1.165239
• 摩尔折射率: 93.7083 cm^3
• 极化性: 35.899593 Å^3
• 极化表面积: 60.89 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: 0
• Log P: 2.17
• LOG S: -2.38
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4