4-[4-(3-acetylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 347951
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H19N3O3/c1-14-12-24(19-8-6-16(11-22)7-9-19)20(26)13-23(14)21(27)18-5-3-4-17(10-18)15(2)25/h3-10,14H,12-13H2,1-2H3
• InChIKey: XUZHONKTPDDHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-acetylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(3-acetylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(3-acetylbenzoyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.267625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7063832
• LogD (pH = 7.4): 1.7063832
• Log P: 1.7063833
• 摩尔折射率: 100.9818 cm^3
• 极化性: 38.001472 Å^3
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.18
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3