5-acetyl-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 408829
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-10-13(11(2)22)8-14(16(23)20-10)17(24)21-7-3-4-12(9-21)15-18-5-6-19-15/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: ZZUJHZZNLPPFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.188115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1145566
• LogD (pH = 7.4): -0.40188026
• Log P: -0.35852906
• 摩尔折射率: 90.1423 cm^3
• 极化性: 33.515022 Å^3
• 极化表面积: 95.16 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: 2
• Log P: -1.39
• LOG S: -1.72
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3