1-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 683913
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H18N4O2/c1-18-12-13(2-3-15(18)21)16(22)20-10-8-19(9-11-20)14-4-6-17-7-5-14/h2-7,12H,8-11H2,1H3
• InChIKey: XQUQYBKZLWUPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.146363
• LogD (pH = 7.4): -0.9980525
• Log P: -0.16343129
• 摩尔折射率: 84.9485 cm^3
• 极化性: 31.31171 Å^3
• 极化表面积: 56.75 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: 0
• Log P: -0.91
• LOG S: -1.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2