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

• ChemBase编号: 453834
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-2-5-16(6-3-1)25-15-19-22-20(27-23-19)14-24-11-8-17(9-12-24)26-18-7-4-10-21-13-18/h1-7,10,13,17H,8-9,11-12,14-15H2
• InChIKey: RULZUXSTBHRRLW-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-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-[(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)oxy]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4147319
• LogD (pH = 7.4): 2.2590148
• Log P: 2.2903147
• 摩尔折射率: 100.9576 cm^3
• 极化性: 38.775238 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.19
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7