4-methyl-1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-4-carbonitrile

• ChemBase编号: 562230
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C14H17N3O2/c1-10-7-11(8-12(18)16-10)13(19)17-5-3-14(2,9-15)4-6-17/h7-8H,3-6H2,1-2H3,(H,16,18)
• InChIKey: JCAVWBVNFPFYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-4-carbonitrile
• IUPAC传统名: 4-methyl-1-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)piperidine-4-carbonitrile
• 别名: 4-methyl-1-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.01853091
• LogD (pH = 7.4): -0.018632494
• Log P: -0.018528186
• 摩尔折射率: 73.3414 cm^3
• 极化性: 26.857786 Å^3
• 极化表面积: 73.2 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: 3
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.22
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 1