4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-dimethylpiperazine

• ChemBase编号: 439742
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: n12c(C(=O)N3CC(N(CC3)C)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4OS/c1-12-9-22(8-7-21(12)2)17(24)16-11-25-18-20-15(10-23(16)18)13-3-5-14(19)6-4-13/h3-6,10-12H,7-9H2,1-2H3
• InChIKey: UTNFONGTCCZQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-dimethylpiperazine
• IUPAC传统名: 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-dimethylpiperazine
• 别名: 3-[(3,4-dimethyl-1-piperazinyl)carbonyl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9943423
• LogD (pH = 7.4): 2.320608
• Log P: 2.4507165
• 摩尔折射率: 107.7112 cm^3
• 极化性: 37.273106 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.62
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2