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

• ChemBase编号: 637699
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CCCC(=O)N1CC(c2ncc[nH]2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H22N6O2/c26-17(25-12-2-3-15(13-25)18-21-10-11-22-18)5-1-4-16-23-19(24-27-16)14-6-8-20-9-7-14/h6-11,15H,1-5,12-13H2,(H,21,22)
• InChIKey: JPXXFEKFPMCGDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63468164
• LogD (pH = 7.4): 1.3903807
• Log P: 1.4340105
• 摩尔折射率: 110.5166 cm^3
• 极化性: 38.30099 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: 1.01
• LOG S: -2.73
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6