6-methyl-1-{3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 738785
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C16H20N4O2S/c1-13-3-2-4-15(22)20(13)7-5-14(21)18-8-10-19(11-9-18)16-17-6-12-23-16/h2-4,6,12H,5,7-11H2,1H3
• InChIKey: KIEMLWWXXONPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-{3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.877557
• LogD (pH = 7.4): 0.8792768
• Log P: 0.8792988
• 摩尔折射率: 92.391 cm^3
• 极化性: 33.699955 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4