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

• ChemBase编号: 573887
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1c(noc1CN1CCC(CC1)OCc1ncccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(nc1)COC1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O4/c1-2-8-22-16(3-1)13-26-17-6-9-25(10-7-17)12-20-23-21(24-29-20)15-4-5-18-19(11-15)28-14-27-18/h1-5,8,11,17H,6-7,9-10,12-14H2
• InChIKey: UQWKZLPXZXTXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-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): 0.7732036
• LogD (pH = 7.4): 2.2805455
• Log P: 2.4998555
• 摩尔折射率: 116.1308 cm^3
• 极化性: 41.26495 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: 1.38
• LOG S: -2.22
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 6