5-acetyl-6-methyl-3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 712606
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C21H25N3O3/c1-13-5-7-17(8-6-13)23-9-10-24(14(2)12-23)21(27)19-11-18(16(4)25)15(3)22-20(19)26/h5-8,11,14H,9-10,12H2,1-4H3,(H,22,26)
• InChIKey: MUMRIJOUWKBCIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8655647
• LogD (pH = 7.4): 1.8786995
• Log P: 1.8795028
• 摩尔折射率: 107.1132 cm^3
• 极化性: 39.568344 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.57
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3