1-ethyl-4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 783921
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-4-21-10-9-17(13-19(21)24)20(25)23-12-11-22(14-16(23)3)18-8-6-5-7-15(18)2/h5-10,13,16H,4,11-12,14H2,1-3H3
• InChIKey: CYUNOWICHPTKDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3325899
• LogD (pH = 7.4): 2.340938
• Log P: 2.3410456
• 摩尔折射率: 101.314 cm^3
• 极化性: 37.649193 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3