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

• ChemBase编号: 816664
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-15-18(16(2)25)14-19(20(26)22-15)21(27)24-10-8-23(9-11-24)12-13-28-17-6-4-3-5-7-17/h3-7,14H,8-13H2,1-2H3,(H,22,26)
• InChIKey: LJAFDTVDSJKTFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.188952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03875139
• LogD (pH = 7.4): 0.68249017
• Log P: 0.7024358
• 摩尔折射率: 107.7069 cm^3
• 极化性: 40.717243 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 6