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

• ChemBase编号: 377013
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(nc(no1)CC1CCN(CC1)CCC)c1ncccc1C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1ncccc1C
• InChI: InChI=1S/C17H24N4O/c1-3-9-21-10-6-14(7-11-21)12-15-19-17(22-20-15)16-13(2)5-4-8-18-16/h4-5,8,14H,3,6-7,9-12H2,1-2H3
• InChIKey: UJSASSRFLAKZCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.011582366
• LogD (pH = 7.4): 1.4565302
• Log P: 3.4688191
• 摩尔折射率: 98.4864 cm^3
• 极化性: 33.888065 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: 3.27
• LOG S: -3.18
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5