1-ethyl-4,6-dimethyl-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 616882
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-24-16(4)13-15(3)17(20(24)26)19(25)23-11-9-22(10-12-23)18-14(2)7-6-8-21-18/h6-8,13H,5,9-12H2,1-4H3
• InChIKey: RMWVYBFAEBRSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4,6-dimethyl-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4,6-dimethyl-3-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7397296
• LogD (pH = 7.4): 1.7838117
• Log P: 1.8988788
• 摩尔折射率: 105.228 cm^3
• 极化性: 38.594982 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3