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

• ChemBase编号: 371470
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-2-7-18(8-3-1)27-16-20-23-21(28-24-20)14-25-12-9-19(10-13-25)26-15-17-6-4-5-11-22-17/h1-8,11,19H,9-10,12-16H2
• InChIKey: MRVIHHKRTBQWKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3014679
• LogD (pH = 7.4): 2.390886
• Log P: 2.4575567
• 摩尔折射率: 105.5393 cm^3
• 极化性: 40.62385 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.75
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8