1-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 682639
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-14-11-16(12-15(2)20-14)21-7-9-22(10-8-21)18(24)13-23-6-4-5-17(26-3)19(23)25/h4-6,11-12H,7-10,13H2,1-3H3
• InChIKey: YNDJVTZFTKHVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.266102
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.903162
• LogD (pH = 7.4): -1.6038322
• Log P: 0.008241533
• 摩尔折射率: 100.9355 cm^3
• 极化性: 37.385128 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4