ethyl 5-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 432638
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O4/c1-2-26-17(25)13-12(20-9-21-13)16(24)22-8-7-19-15(23)14(22)10-3-5-11(18)6-4-10/h3-6,9,14H,2,7-8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: OBOMPKPTQKEBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]carbonyl}-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.362712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37087172
• LogD (pH = 7.4): -0.32996544
• Log P: 0.42122775
• 摩尔折射率: 89.5728 cm^3
• 极化性: 33.536316 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.26
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5