5,6-dimethyl-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 622751
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C17H19N3O3S/c1-11-10-13(15(21)18-12(11)2)16(22)19-5-7-20(8-6-19)17(23)14-4-3-9-24-14/h3-4,9-10H,5-8H2,1-2H3,(H,18,21)
• InChIKey: ZBTJBZIMKPFWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[4-(2-thienylcarbonyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53101665
• LogD (pH = 7.4): 0.5309222
• Log P: 0.5310182
• 摩尔折射率: 93.718 cm^3
• 极化性: 34.470478 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.05
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2