N-(2-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carboxamide

• ChemBase编号: 599080
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: N1(C(=O)Nc2c(F)cccc2)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C19H20FN3O3/c1-13-11-23(14-7-9-15(26-2)10-8-14)18(24)12-22(13)19(25)21-17-6-4-3-5-16(17)20/h3-10,13H,11-12H2,1-2H3,(H,21,25)
• InChIKey: NOZHOBGUTPIAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carboxamide
• 别名: N-(2-fluorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.373438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3311942
• LogD (pH = 7.4): 2.331151
• Log P: 2.3311949
• 摩尔折射率: 95.9983 cm^3
• 极化性: 35.99121 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3