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

• ChemBase编号: 396330
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C20H23N3O4/c1-14-7-8-17(19(25)21(14)2)20(26)23-11-9-22(10-12-23)18(24)15-5-4-6-16(13-15)27-3/h4-8,13H,9-12H2,1-3H3
• InChIKey: PFODWWRONMSFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-1,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44077995
• LogD (pH = 7.4): 0.44078037
• Log P: 0.44078037
• 摩尔折射率: 103.906 cm^3
• 极化性: 38.283344 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: 0.03
• LOG S: -3.23
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3