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

• ChemBase编号: 819149
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1CCC(=O)N1CCC(c2nnc[nH]2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c25-16(24-10-8-14(9-11-24)17-19-12-20-22-17)7-6-15-21-18(23-26-15)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,19,20,22)
• InChIKey: OVUKOQGLIWWAAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.889371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98982054
• LogD (pH = 7.4): 0.9887773
• Log P: 0.99005544
• 摩尔折射率: 108.4427 cm^3
• 极化性: 36.47903 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.17
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5