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

• ChemBase编号: 550525
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H17FN4O2/c1-12-5-6-16-22-15(11-23(16)10-12)19(26)24-8-7-21-18(25)17(24)13-3-2-4-14(20)9-13/h2-6,9-11,17H,7-8H2,1H3,(H,21,25)
• InChIKey: GOKDJDMVRUIBLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.969516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7502854
• LogD (pH = 7.4): 1.7590231
• Log P: 1.7591367
• 摩尔折射率: 94.8862 cm^3
• 极化性: 35.034706 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: 0.21
• LOG S: -3.26
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2