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

• ChemBase编号: 729256
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(N2CC(OCc3ncccc3)CCC2)onc1c1ccccc1
• Canonical SMILES: c1ccc(nc1)COC1CCCN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-2-7-15(8-3-1)18-21-19(25-22-18)23-12-6-10-17(13-23)24-14-16-9-4-5-11-20-16/h1-5,7-9,11,17H,6,10,12-14H2
• InChIKey: ORXBBRKULVREJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-({[1-(3-phenyl-1,2,4-oxadiazol-5-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): 3.998913
• LogD (pH = 7.4): 4.0069966
• Log P: 4.0071006
• 摩尔折射率: 106.1753 cm^3
• 极化性: 36.55037 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