1-(2-methanesulfonylethyl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 571723
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S/c1-13-3-4-15-17-14(12-20(15)11-13)16(21)19-7-5-18(6-8-19)9-10-24(2,22)23/h3-4,11-12H,5-10H2,1-2H3
• InChIKey: ZCNAHQQZGSQVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 6-methyl-2-({4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6107781
• LogD (pH = 7.4): -0.51768583
• Log P: -0.51637435
• 摩尔折射率: 93.5949 cm^3
• 极化性: 35.79745 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.62
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 4