6-methyl-4-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 675515
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N2CC(C(=O)c3ncccc3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H19N3O3/c1-12-9-14(10-16(22)20-12)18(24)21-8-4-5-13(11-21)17(23)15-6-2-3-7-19-15/h2-3,6-7,9-10,13H,4-5,8,11H2,1H3,(H,20,22)
• InChIKey: PBFVMPHHRWLBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-4-{[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44523147
• LogD (pH = 7.4): 0.44572118
• Log P: 0.44583306
• 摩尔折射率: 90.9953 cm^3
• 极化性: 33.923107 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 0.25
• LOG S: -3.1
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3