4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 698573
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H18N4O2S/c1-12-3-5-14(6-4-12)21-8-7-20(11-15(21)23)17(24)16-13(2)19-18-22(16)9-10-25-18/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: NGJQKFQSCLKSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293391
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2600477
• LogD (pH = 7.4): 1.2608519
• Log P: 1.2608622
• 摩尔折射率: 107.4032 cm^3
• 极化性: 35.812508 Å^3
• 极化表面积: 57.92 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: 2.83
• LOG S: -4.2
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2