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

• ChemBase编号: 647791
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1c1ccccc1)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-2-7-16(8-3-1)18-21-19(22-25-18)23-11-5-9-17(13-23)24-14-15-6-4-10-20-12-15/h1-4,6-8,10,12,17H,5,9,11,13-14H2
• InChIKey: ZYCRJCQBEDYFNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.328112
• LogD (pH = 7.4): 3.3874362
• Log P: 3.3882613
• 摩尔折射率: 106.8607 cm^3
• 极化性: 36.550297 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.21
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5