1-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperidine-3-carbonitrile

• ChemBase编号: 730697
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C14H17N3O3/c1-20-12-5-3-7-17(14(12)19)10-13(18)16-6-2-4-11(8-15)9-16/h3,5,7,11H,2,4,6,9-10H2,1H3
• InChIKey: CTQFUZBYYLMXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]piperidine-3-carbonitrile
• 别名: 1-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.278862
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4880992
• LogD (pH = 7.4): -0.4880992
• Log P: -0.4880992
• 摩尔折射率: 74.568 cm^3
• 极化性: 27.583366 Å^3
• 极化表面积: 73.64 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: 0
• Log P: -0.49
• LOG S: -2.37
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 3