3-methyl-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidine-3-carbonitrile

• ChemBase编号: 382581
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(C(=O)N2CC(C#N)(CCC2)C)cc(=O)cc(o1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C14H16N2O3/c1-10-6-11(17)7-12(19-10)13(18)16-5-3-4-14(2,8-15)9-16/h6-7H,3-5,9H2,1-2H3
• InChIKey: HKIGMUQMJKJZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidine-3-carbonitrile
• IUPAC传统名: 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile
• 别名: 3-methyl-1-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90426886
• LogD (pH = 7.4): 0.9042696
• Log P: 0.9042696
• 摩尔折射率: 72.3837 cm^3
• 极化性: 26.42894 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.48
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 1