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

• ChemBase编号: 332194
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1c(noc1C)C1CCN(C(=O)Cc2nonc2C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C13H17N5O3/c1-8-11(16-21-15-8)7-12(19)18-5-3-10(4-6-18)13-14-9(2)20-17-13/h10H,3-7H2,1-2H3
• InChIKey: KXSVNGCCAOJRDD-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-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39130595
• LogD (pH = 7.4): 0.39130595
• Log P: 0.39130595
• 摩尔折射率: 75.0487 cm^3
• 极化性: 27.214584 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.18
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3