2-[4-(5-chloro-2-methoxybenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 344448
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)CC(=O)N(CC1C)c1c(C#N)cccc1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CC(=O)N(CC1C)c1ccccc1C#N)Cl
• InChI: InChI=1S/C20H18ClN3O3/c1-13-11-24(17-6-4-3-5-14(17)10-22)19(25)12-23(13)20(26)16-9-15(21)7-8-18(16)27-2/h3-9,13H,11-12H2,1-2H3
• InChIKey: AAERLHQNSLCLLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24801
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5951092
• LogD (pH = 7.4): 2.5951092
• Log P: 2.5951092
• 摩尔折射率: 101.847 cm^3
• 极化性: 38.6814 Å^3
• 极化表面积: 73.64 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: 2.45
• LOG S: -4.36
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3