1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 403514
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(noc1C)C1CCN(C(=O)Cc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C15H18N4O2/c1-11-17-15(18-21-11)13-4-8-19(9-5-13)14(20)10-12-2-6-16-7-3-12/h2-3,6-7,13H,4-5,8-10H2,1H3
• InChIKey: XVNOOIDAKBPGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-(pyridin-4-yl)ethanone
• 别名: 4-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7089992
• LogD (pH = 7.4): 0.8215559
• Log P: 0.82325214
• 摩尔折射率: 78.3017 cm^3
• 极化性: 29.296314 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -1.29
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3