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

• ChemBase编号: 632355
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C20H25N3O2S/c1-12(2)19-21-15(5)18(26-19)20(25)22-6-7-23(17(24)11-22)16-9-13(3)8-14(4)10-16/h8-10,12H,6-7,11H2,1-5H3
• InChIKey: ISORUZDVOUZCTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290316
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1920426
• LogD (pH = 7.4): 3.1920958
• Log P: 3.1920965
• 摩尔折射率: 103.7471 cm^3
• 极化性: 39.128796 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3