1-[4-(4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 563794
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H22N4O2/c1-15-3-8-20-22-19(14-25(20)13-15)21(27)24-11-9-23(10-12-24)18-6-4-17(5-7-18)16(2)26/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: CMEGSVQHAPHCKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2436943
• LogD (pH = 7.4): 2.2525864
• Log P: 2.2527008
• 摩尔折射率: 106.4288 cm^3
• 极化性: 38.996983 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.51
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3