5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 532604
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)cn(c(=O)cc1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2)14-22(19(25)15-9-10-18(24)21(3)13-15)11-12-23(20)16-7-5-6-8-17(16)26-4/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: ULPMOUNINIQTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5934821
• LogD (pH = 7.4): 1.5937185
• Log P: 1.5937216
• 摩尔折射率: 102.6256 cm^3
• 极化性: 38.407654 Å^3
• 极化表面积: 53.09 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: 1.12
• LOG S: -2.75
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3