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

• ChemBase编号: 640567
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(onc1c1ccccc1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-2-6-16(7-3-1)18-21-19(25-22-18)23-11-8-17(9-12-23)24-14-15-5-4-10-20-13-15/h1-7,10,13,17H,8-9,11-12,14H2
• InChIKey: PSBQSGYWTKVZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-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): 3.384889
• LogD (pH = 7.4): 3.4446707
• Log P: 3.445502
• 摩尔折射率: 106.9183 cm^3
• 极化性: 36.54926 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: 2.25
• LOG S: -2.27
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5