3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 458182
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H21N3O4/c1-20-9-3-4-16(18(20)24)19(25)22-12-10-21(11-13-22)17(23)14-5-7-15(26-2)8-6-14/h3-9H,10-13H2,1-2H3
• InChIKey: PZBWAVGBKZAJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 3-{[4-(4-methoxybenzoyl)-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): 0.23870721
• LogD (pH = 7.4): 0.23870766
• Log P: 0.23870766
• 摩尔折射率: 98.0869 cm^3
• 极化性: 36.448093 Å^3
• 极化表面积: 70.16 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: 0
• Log P: -0.6
• LOG S: -2.59
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3