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

• ChemBase编号: 595622
• 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(cc1)C(C)C)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-14(2)18-9-8-17(19(25)22-18)21(27)24-12-10-23(11-13-24)20(26)15-4-6-16(28-3)7-5-15/h4-9,14H,10-13H2,1-3H3,(H,22,25)
• InChIKey: FKAHNSSAJHADPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.693683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1045967
• LogD (pH = 7.4): 1.1044039
• Log P: 1.1045995
• 摩尔折射率: 108.0049 cm^3
• 极化性: 40.118362 Å^3
• 极化表面积: 78.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.44
• 极化表面积: 82.71 Å^2