4-(3,5-dimethylphenyl)-N-(4-ethoxy-2-fluorophenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 596825
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)CN(C(=O)Nc2c(cc(cc2)OCC)F)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H24FN3O3/c1-4-28-17-5-6-19(18(22)12-17)23-21(27)24-7-8-25(20(26)13-24)16-10-14(2)9-15(3)11-16/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,23,27)
• InChIKey: UMLDPOIJDJUVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethylphenyl)-N-(4-ethoxy-2-fluorophenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-(3,5-dimethylphenyl)-N-(4-ethoxy-2-fluorophenyl)-3-oxopiperazine-1-carboxamide
• 别名: 4-(3,5-dimethylphenyl)-N-(4-ethoxy-2-fluorophenyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.593658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2982702
• LogD (pH = 7.4): 3.298244
• Log P: 3.2982705
• 摩尔折射率: 106.4105 cm^3
• 极化性: 39.50843 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4