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

• ChemBase编号: 584088
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1COc1ccccc1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-2-7-18(8-3-1)27-16-20-23-21(28-24-20)14-25-11-5-9-19(13-25)26-15-17-6-4-10-22-12-17/h1-4,6-8,10,12,19H,5,9,11,13-16H2
• InChIKey: RKZBFIWTYNDATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-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): 1.6616864
• LogD (pH = 7.4): 2.655772
• Log P: 2.7009344
• 摩尔折射率: 105.8407 cm^3
• 极化性: 40.622738 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: 2.06
• LOG S: -2.42
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8