N-(2-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 378834
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)Nc2c(CC)cccc2)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C21H25N3O3/c1-4-16-7-5-6-8-19(16)22-21(26)23-13-14-24(20(25)15(23)2)17-9-11-18(27-3)12-10-17/h5-12,15H,4,13-14H2,1-3H3,(H,22,26)
• InChIKey: CMUZFIOWCZWQSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.438654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2986722
• LogD (pH = 7.4): 3.2986717
• Log P: 3.2986722
• 摩尔折射率: 105.4992 cm^3
• 极化性: 39.8946 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: 2.93
• LOG S: -4.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4