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

• ChemBase编号: 540847
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H21N3O4/c1-13-10-17(23)16(12-20-13)19(25)22-8-6-21(7-9-22)18(24)14-4-3-5-15(11-14)26-2/h3-5,10-12H,6-9H2,1-2H3,(H,20,23)
• InChIKey: SSHCQRKTCDXADK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1232395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47399366
• LogD (pH = 7.4): 0.47398624
• Log P: 0.47399405
• 摩尔折射率: 98.5804 cm^3
• 极化性: 36.448696 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: -0.73
• LOG S: -2.48
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3