5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 562850
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H20N4O2/c1-13-3-2-6-18-15(13)12-20-7-9-21(10-8-20)17(23)14-4-5-16(22)19-11-14/h2-6,11H,7-10,12H2,1H3,(H,19,22)
• InChIKey: RIUQYGGPGWKEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5406198
• LogD (pH = 7.4): 0.025674798
• Log P: 0.04113884
• 摩尔折射率: 88.6849 cm^3
• 极化性: 33.456787 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -1.08
• LOG S: -0.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3