N-(2-ethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 636876
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Nc2c(OCC)cccc2)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O3/c1-4-28-20-8-6-5-7-19(20)23-22(27)25-14-13-24(21(26)17(25)3)15-18-11-9-16(2)10-12-18/h5-12,17H,4,13-15H2,1-3H3,(H,23,27)
• InChIKey: MEUJLQFOGIKCBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2-ethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(2-ethoxyphenyl)-2-methyl-4-(4-methylbenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.818897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.277426
• LogD (pH = 7.4): 3.2774103
• Log P: 3.277426
• 摩尔折射率: 110.4818 cm^3
• 极化性: 41.747025 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5