4-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 507818
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)CN(C(=O)Cc2n3c(=NCC3)sc2)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H22N4O2S/c1-13-4-3-5-15(8-13)23-10-14(2)22(11-18(23)25)17(24)9-16-12-26-19-20-6-7-21(16)19/h3-5,8,12,14H,6-7,9-11H2,1-2H3
• InChIKey: TYIUSESDTWBFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.290577
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4930392
• LogD (pH = 7.4): 1.1076155
• Log P: 1.1254579
• 摩尔折射率: 103.6499 cm^3
• 极化性: 39.131393 Å^3
• 极化表面积: 56.22 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: 1.56
• LOG S: -3.23
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3