3-{[(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 359607
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1c(noc1CN1CC(OCc2cnccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O4/c1-3-15(10-22-7-1)13-26-17-4-2-8-25(11-17)12-20-23-21(24-29-20)16-5-6-18-19(9-16)28-14-27-18/h1,3,5-7,9-10,17H,2,4,8,11-14H2
• InChIKey: ZTKSFUZJNOPILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1793199
• LogD (pH = 7.4): 2.5919793
• Log P: 2.7432332
• 摩尔折射率: 116.4322 cm^3
• 极化性: 41.263844 Å^3
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.89
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 6