4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1-methyl-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 566838
• 分子式: C20H21FN4O2S
• 平均质量: 400.4697432
• 单一同位素质量: 400.13692515
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N1C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: CC(C1C(=O)N(C)CCN1C(=O)c1csc2n1cc(n2)c1cccc(c1)F)C
• InChI: InChI=1S/C20H21FN4O2S/c1-12(2)17-19(27)23(3)7-8-24(17)18(26)16-11-28-20-22-15(10-25(16)20)13-5-4-6-14(21)9-13/h4-6,9-12,17H,7-8H2,1-3H3
• InChIKey: TUCWPLGAKCXIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1-methyl-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-isopropyl-1-methylpiperazin-2-one
• 别名: 4-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-isopropyl-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.764866
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5886045
• LogD (pH = 7.4): 2.5901299
• Log P: 2.5901492
• 摩尔折射率: 116.463 cm^3
• 极化性: 40.669163 Å^3
• 极化表面积: 57.92 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: 2.64
• LOG S: -4.37
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3