N-(5-fluoro-2-methylphenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 603293
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)Nc2cc(ccc2C)F)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C20H22FN3O3/c1-13-4-5-15(21)12-18(13)22-20(26)23-10-11-24(19(25)14(23)2)16-6-8-17(27-3)9-7-16/h4-9,12,14H,10-11H2,1-3H3,(H,22,26)
• InChIKey: FJMCZTAYRCZRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-(5-fluoro-2-methylphenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.90387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9968054
• LogD (pH = 7.4): 2.9968042
• Log P: 2.9968054
• 摩尔折射率: 101.1146 cm^3
• 极化性: 37.749287 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: 2.79
• LOG S: -4.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3