2-[4-(2,6-dimethoxypyridine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 460388
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1(C(=O)CN(C(=O)c2c(nc(cc2)OC)OC)CC1)c1c(C#N)cccc1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCN(C(=O)C1)c1ccccc1C#N
• InChI: InChI=1S/C19H18N4O4/c1-26-16-8-7-14(18(21-16)27-2)19(25)22-9-10-23(17(24)12-22)15-6-4-3-5-13(15)11-20/h3-8H,9-10,12H2,1-2H3
• InChIKey: PMRHBIVSJXCAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethoxypyridine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,6-dimethoxypyridine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.259631
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3880578
• LogD (pH = 7.4): 1.3880608
• Log P: 1.3880608
• 摩尔折射率: 97.5567 cm^3
• 极化性: 36.6282 Å^3
• 极化表面积: 95.76 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.57
• 极化表面积: 95.76 Å^2
• 可自由旋转的化学键: 4