4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 672706
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(=O)N(CC1C)c1c(C)cccc1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H19ClN4O2/c1-13-5-3-4-6-17(13)25-9-14(2)24(12-19(25)26)20(27)16-11-23-10-15(21)7-8-18(23)22-16/h3-8,10-11,14H,9,12H2,1-2H3
• InChIKey: CTBJWJUQLPYKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276773
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5780594
• LogD (pH = 7.4): 2.5822065
• Log P: 2.5822597
• 摩尔折射率: 104.2098 cm^3
• 极化性: 39.064682 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: 2.3
• LOG S: -3.96
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2