4-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-oxobutanamide

• ChemBase编号: 699170
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)N)C(C1)C)c1c(C)cccc1
• Canonical SMILES: NC(=O)CCC(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C16H21N3O3/c1-11-5-3-4-6-13(11)19-9-12(2)18(10-16(19)22)15(21)8-7-14(17)20/h3-6,12H,7-10H2,1-2H3,(H2,17,20)
• InChIKey: KNDXMUMGFZJLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-oxobutanamide
• IUPAC传统名: 4-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-oxobutanamide
• 别名: 4-[2-methyl-4-(2-methylphenyl)-5-oxo-1-piperazinyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.198439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.030193359
• LogD (pH = 7.4): -0.030193323
• Log P: -0.030193318
• 摩尔折射率: 81.9436 cm^3
• 极化性: 31.577662 Å^3
• 极化表面积: 83.71 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: 0.26
• LOG S: -2.94
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4