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

• ChemBase编号: 330670
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1C1CCN(C(=O)CCCn2ncnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C19H22N6O2/c26-17(7-4-10-25-14-20-13-21-25)24-11-8-16(9-12-24)19-22-18(23-27-19)15-5-2-1-3-6-15/h1-3,5-6,13-14,16H,4,7-12H2
• InChIKey: DWOTUWRJDCSGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8301389
• LogD (pH = 7.4): 1.8303849
• Log P: 1.8303881
• 摩尔折射率: 123.5542 cm^3
• 极化性: 38.306633 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.73
• LOG S: -3.35
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6