4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 544230
• 分子式: C18H14ClFN4O2
• 平均质量: 372.7807632
• 单一同位素质量: 372.07893161
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C18H14ClFN4O2/c19-12-3-6-15-22-14(10-23(15)9-12)18(26)24-8-7-21-17(25)16(24)11-1-4-13(20)5-2-11/h1-6,9-10,16H,7-8H2,(H,21,25)
• InChIKey: KDCQWSKGBAPGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.370258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8455673
• LogD (pH = 7.4): 1.8497028
• Log P: 1.84976
• 摩尔折射率: 94.6498 cm^3
• 极化性: 35.21623 Å^3
• 极化表面积: 66.71 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: 1
• Log P: 0.4
• LOG S: -2.26
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2