4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 353163
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(C(=O)N2CC(=O)N(c3c(C)cccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C17H19N3O2S/c1-11-6-4-5-7-14(11)20-9-8-19(10-15(20)21)17(22)16-12(2)18-13(3)23-16/h4-7H,8-10H2,1-3H3
• InChIKey: BWRBXORDOHVQJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28926
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4350652
• LogD (pH = 7.4): 1.4351519
• Log P: 1.435153
• 摩尔折射率: 89.5045 cm^3
• 极化性: 33.69805 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.96
• LOG S: -2.42
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2