methyl 4-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 372005
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2CCN(C(=O)OC)CC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-27-20(26)23-11-9-22(10-12-23)19(25)16-7-8-18-21-17(14-24(18)13-16)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3
• InChIKey: NDLGBPAJXBKRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}piperazine-1-carboxylate
• 别名: methyl 4-[(2-phenylimidazo[1,2-a]pyridin-6-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5961878
• LogD (pH = 7.4): 1.7809287
• Log P: 1.7839226
• 摩尔折射率: 101.5173 cm^3
• 极化性: 39.289 Å^3
• 极化表面积: 67.15 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: 0.83
• LOG S: -2.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3