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

• ChemBase编号: 700024
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-11-4-6-13(7-5-11)21-9-8-20(10-14(21)22)16(23)15-12(2)19-17(18-3)24-15/h4-7H,8-10H2,1-3H3,(H,18,19)
• InChIKey: HMDIJGSLBNMMJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4689304
• LogD (pH = 7.4): 1.4691141
• Log P: 1.4691164
• 摩尔折射率: 94.7309 cm^3
• 极化性: 34.924026 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