4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-propylpyridine

• ChemBase编号: 787497
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C17H24N4O/c1-3-4-15-12-14(5-8-18-15)17-19-16(20-22-17)11-13-6-9-21(2)10-7-13/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3
• InChIKey: FCGCCRSGKXHAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-propylpyridine
• IUPAC传统名: 4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-propylpyridine
• 别名: 4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-propylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16537547
• LogD (pH = 7.4): 1.5429245
• Log P: 3.008843
• 摩尔折射率: 98.364 cm^3
• 极化性: 33.87786 Å^3
• 极化表面积: 55.05 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: 3.09
• LOG S: -3.02
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5