1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 481274
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CCCC(=O)N1CCC(c2ncc[nH]2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c26-17(25-11-6-14(7-12-25)18-21-9-10-22-18)5-1-4-16-23-19(24-27-16)15-3-2-8-20-13-15/h2-3,8-10,13-14H,1,4-7,11-12H2,(H,21,22)
• InChIKey: FZJQRQAKPQPQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: 3-(5-{4-[4-(1H-imidazol-2-yl)-1-piperidinyl]-4-oxobutyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.469718
• LogD (pH = 7.4): 1.2417988
• Log P: 1.2880708
• 摩尔折射率: 110.6706 cm^3
• 极化性: 38.302593 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6