1-phenyl-4-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperazin-2-one

• ChemBase编号: 359156
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(noc1CCC(=O)N1CC(=O)N(CC1)c1ccccc1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H19N5O3/c26-18(9-8-17-22-20(23-28-17)15-5-4-10-21-13-15)24-11-12-25(19(27)14-24)16-6-2-1-3-7-16/h1-7,10,13H,8-9,11-12,14H2
• InChIKey: CLJRKVZZPHNBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperazin-2-one
• IUPAC传统名: 1-phenyl-4-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperazin-2-one
• 别名: 1-phenyl-4-{3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302899
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2734138
• LogD (pH = 7.4): 1.2791266
• Log P: 1.2792001
• 摩尔折射率: 112.3867 cm^3
• 极化性: 39.004597 Å^3
• 极化表面积: 92.43 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: 1.75
• LOG S: -3.45
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5