2-{4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 505870
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(CC1)c1ccccc1C#N
• InChI: InChI=1S/C19H20N4O3/c1-26-17-7-4-8-23(19(17)25)14-18(24)22-11-9-21(10-12-22)16-6-3-2-5-15(16)13-20/h2-8H,9-12,14H2,1H3
• InChIKey: KJNRYKWNGIMELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 2-{4-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• 摩尔折射率: 99.631 cm^3
• 极化性: 36.589256 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.266102
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8192666
• LogD (pH = 7.4): 0.8192698
• Log P: 0.81926984

Provided by Chembridge

• 极化表面积: 78.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.44