3-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]benzonitrile

• ChemBase编号: 659876
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: N1(C(=O)CN(C(=O)c2cc(C#N)ccc2)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccccc1Cl
• InChI: InChI=1S/C19H16ClN3O2/c1-13-11-23(17-8-3-2-7-16(17)20)18(24)12-22(13)19(25)15-6-4-5-14(9-15)10-21/h2-9,13H,11-12H2,1H3
• InChIKey: GHIYTBQEGGXPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]benzonitrile
• 别名: 3-{[4-(2-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.248609
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7527804
• LogD (pH = 7.4): 2.7527804
• Log P: 2.7527804
• 摩尔折射率: 95.3838 cm^3
• 极化性: 36.15729 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.74
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2