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

• ChemBase编号: 621886
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)c2c(C#N)cccc2)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C20H19N3O3/c1-14-19(24)23(16-7-9-17(26-2)10-8-16)12-11-22(14)20(25)18-6-4-3-5-15(18)13-21/h3-10,14H,11-12H2,1-2H3
• InChIKey: WRMWTAVVGQHIPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.313836
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1432538
• LogD (pH = 7.4): 2.1432538
• Log P: 2.1432538
• 摩尔折射率: 97.1173 cm^3
• 极化性: 36.787018 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: 0.68
• LOG S: -2.59
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3