3-(2-benzyl-3-oxopiperazin-1-yl)-N-(2,4-dimethylphenyl)-3-oxopropanamide

• ChemBase编号: 338255
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CC(=O)Nc2c(cc(cc2)C)C)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-15-8-9-18(16(2)12-15)24-20(26)14-21(27)25-11-10-23-22(28)19(25)13-17-6-4-3-5-7-17/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,23,28)(H,24,26)
• InChIKey: VSVNUFMJJILODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-benzyl-3-oxopiperazin-1-yl)-N-(2,4-dimethylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-(2-benzyl-3-oxopiperazin-1-yl)-N-(2,4-dimethylphenyl)-3-oxopropanamide
• 别名: 3-(2-benzyl-3-oxopiperazin-1-yl)-N-(2,4-dimethylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.069667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7187192
• LogD (pH = 7.4): 2.7187185
• Log P: 2.7187192
• 摩尔折射率: 108.9105 cm^3
• 极化性: 41.070435 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: 2.97
• LOG S: -4.5
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5