4-(2-ethyl-3-oxopiperazin-1-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide

• ChemBase编号: 828619
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC)C(=O)CCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H27N3O3/c1-5-15-19(25)20-8-9-22(15)17(24)7-6-16(23)21-18-13(3)10-12(2)11-14(18)4/h10-11,15H,5-9H2,1-4H3,(H,20,25)(H,21,23)
• InChIKey: UJBIVKVUNGSQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-3-oxopiperazin-1-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
• IUPAC传统名: 4-(2-ethyl-3-oxopiperazin-1-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
• 别名: 4-(2-ethyl-3-oxopiperazin-1-yl)-N-mesityl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.862979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.030971
• LogD (pH = 7.4): 2.030971
• Log P: 2.030971
• 摩尔折射率: 98.4059 cm^3
• 极化性: 36.936516 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.15
• LOG S: -3.55
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5