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

• ChemBase编号: 504175
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1CCC(=O)N1CCC(n2cnnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c25-17(23-10-8-15(9-11-23)24-12-19-20-13-24)7-6-16-21-18(22-26-16)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2
• InChIKey: LZKJAYJPVLXUJW-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-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[4-(1,2,4-triazol-4-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-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5974923
• LogD (pH = 7.4): 0.5977505
• Log P: 0.5977538
• 摩尔折射率: 108.6235 cm^3
• 极化性: 36.479053 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.51
• LOG S: -3.06
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5