2-butyl-4-methyl-N-(4-methyl-3-propanamidophenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 678942
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)Nc2cc(NC(=O)CC)c(cc2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)Nc1ccc(c(c1)NC(=O)CC)C
• InChI: InChI=1S/C20H30N4O3/c1-5-7-8-17-19(26)23(4)11-12-24(17)20(27)21-15-10-9-14(3)16(13-15)22-18(25)6-2/h9-10,13,17H,5-8,11-12H2,1-4H3,(H,21,27)(H,22,25)
• InChIKey: IRJOPICUIRVAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-N-(4-methyl-3-propanamidophenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-N-(4-methyl-3-propanamidophenyl)-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-N-[4-methyl-3-(propionylamino)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.337559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7037222
• LogD (pH = 7.4): 2.7037218
• Log P: 2.7037222
• 摩尔折射率: 107.8733 cm^3
• 极化性: 40.056664 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.92
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6