5-acetyl-6-methyl-3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 359592
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H22N4O3/c1-11-14(12(2)23)10-15(17(24)20-11)18(25)22-7-4-13(5-8-22)16-19-6-9-21(16)3/h6,9-10,13H,4-5,7-8H2,1-3H3,(H,20,24)
• InChIKey: ZSQXWNZEYZCYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.189011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98665875
• LogD (pH = 7.4): -0.32401887
• Log P: -0.29076043
• 摩尔折射率: 95.193 cm^3
• 极化性: 35.27029 Å^3
• 极化表面积: 84.3 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: -1.2
• LOG S: -1.98
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3