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

• ChemBase编号: 472451
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H25N3O4/c1-14-13-15(2)22(3)20(26)18(14)21(27)24-11-9-23(10-12-24)19(25)16-5-7-17(28-4)8-6-16/h5-8,13H,9-12H2,1-4H3
• InChIKey: VKGWVGAHBLBAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68414104
• LogD (pH = 7.4): 0.68414164
• Log P: 0.68414164
• 摩尔折射率: 108.188 cm^3
• 极化性: 40.118362 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: 0.58
• LOG S: -2.49
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3