3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 836691
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13-12-17(18(24)21-14(13)2)20(26)23-10-8-22(9-11-23)19(25)15-4-6-16(27-3)7-5-15/h4-7,12H,8-11H2,1-3H3,(H,21,24)
• InChIKey: BBGDNGCKKWPTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(4-methoxybenzoyl)-1-piperazinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4604639
• LogD (pH = 7.4): 0.46036953
• Log P: 0.46046558
• 摩尔折射率: 103.2913 cm^3
• 极化性: 38.28274 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.23
• LOG S: -3.4
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3