3-methyl-1-[2-oxo-2-(pyridin-3-yl)acetyl]piperidine-3-carbonitrile

• ChemBase编号: 708661
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: C(=O)(N1CC(C#N)(CCC1)C)C(=O)c1cnccc1
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C14H15N3O2/c1-14(9-15)5-3-7-17(10-14)13(19)12(18)11-4-2-6-16-8-11/h2,4,6,8H,3,5,7,10H2,1H3
• InChIKey: ZMBOPOXFCYDJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-oxo-2-(pyridin-3-yl)acetyl]piperidine-3-carbonitrile
• IUPAC传统名: 3-methyl-1-[2-oxo-2-(pyridin-3-yl)acetyl]piperidine-3-carbonitrile
• 别名: 3-methyl-1-[oxo(pyridin-3-yl)acetyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7528122
• LogD (pH = 7.4): 0.75616294
• Log P: 0.75620586
• 摩尔折射率: 69.4226 cm^3
• 极化性: 26.399126 Å^3
• 极化表面积: 74.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.4
• 极化表面积: 74.06 Å^2
• 可自由旋转的化学键: 2