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

• ChemBase编号: 782963
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H16ClN3O3/c1-12-10-23(15-5-2-13(9-21)3-6-15)18(25)11-22(12)19(26)14-4-7-17(24)16(20)8-14/h2-8,12,24H,10-11H2,1H3
• InChIKey: SATIXNTXBXIDAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9453115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4340293
• LogD (pH = 7.4): 1.873141
• Log P: 2.4492152
• 摩尔折射率: 97.3647 cm^3
• 极化性: 36.799656 Å^3
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.23
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2