1-(3,5-dimethylphenyl)-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-2-one

• ChemBase编号: 785784
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H20N4O2S/c1-11-6-12(2)8-13(7-11)21-5-4-20(9-15(21)22)16(23)14-10-24-17(18-3)19-14/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
• InChIKey: MGDATNFMWWARTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.284237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1045709
• LogD (pH = 7.4): 2.1045785
• Log P: 2.1045785
• 摩尔折射率: 95.0245 cm^3
• 极化性: 34.926556 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.09
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3