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

• ChemBase编号: 448335
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C20H23N3O4/c1-13-11-17(24)18(14(2)21-13)20(26)23-9-7-22(8-10-23)19(25)15-5-4-6-16(12-15)27-3/h4-6,11-12H,7-10H2,1-3H3,(H,21,24)
• InChIKey: GCNHNJWTZREBOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.782868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67606616
• LogD (pH = 7.4): 0.67604965
• Log P: 0.67606676
• 摩尔折射率: 104.3995 cm^3
• 极化性: 38.283344 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: -0.14
• LOG S: -3.08
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3