2-(2-ethyl-1H-imidazol-1-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 568104
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)C2CN(C(=O)Cn3c(ncc3)CC)CCC2)n(ccn1)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H23N5O2/c1-3-14-18-7-10-21(14)12-15(23)22-8-4-5-13(11-22)16(24)17-19-6-9-20(17)2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3
• InChIKey: DALNHVVTHDBGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.693499
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51218396
• LogD (pH = 7.4): 0.31098607
• Log P: 0.48645335
• 摩尔折射率: 90.051 cm^3
• 极化性: 34.22316 Å^3
• 极化表面积: 73.02 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: 0.03
• LOG S: -2.94
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5