2-(5-oxopyrrolidin-2-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 447715
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)CC2NC(=O)CC2)cccn1
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H26N6O2/c28-19-7-6-17(25-19)14-20(29)24-15-16-4-3-9-23-21(16)27-12-10-26(11-13-27)18-5-1-2-8-22-18/h1-5,8-9,17H,6-7,10-15H2,(H,24,29)(H,25,28)
• InChIKey: YTOZBLGKBZODHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-oxopyrrolidin-2-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(5-oxopyrrolidin-2-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: 2-(5-oxopyrrolidin-2-yl)-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.9789715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6105939
• LogD (pH = 7.4): 0.87125814
• Log P: 0.9362142
• 摩尔折射率: 111.334 cm^3
• 极化性: 41.635456 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.37
• LOG S: -2.22
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6