1-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 671808
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)C2CN(C(=O)CCn3c(=O)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCn1ccccc1=O
• InChI: InChI=1S/C18H22N4O3/c1-20-12-8-19-18(20)17(25)14-5-4-10-22(13-14)16(24)7-11-21-9-3-2-6-15(21)23/h2-3,6,8-9,12,14H,4-5,7,10-11,13H2,1H3
• InChIKey: YGWFGYYNAWILIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-(3-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-3-oxopropyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.6942425
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.045760468
• LogD (pH = 7.4): 0.06174326
• Log P: 0.061951615
• 摩尔折射率: 94.7153 cm^3
• 极化性: 35.26233 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 5