4-{2-oxo-4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 788713
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CN(C(=O)COc2c(c(ccc2C)C)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C22H23N3O3/c1-15-4-5-16(2)22(17(15)3)28-14-21(27)24-10-11-25(20(26)13-24)19-8-6-18(12-23)7-9-19/h4-9H,10-11,13-14H2,1-3H3
• InChIKey: QVTVRQKDKPYRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{2-oxo-4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl}benzonitrile
• 别名: 4-{2-oxo-4-[(2,3,6-trimethylphenoxy)acetyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.271085
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.935154
• LogD (pH = 7.4): 2.935154
• Log P: 2.935154
• 摩尔折射率: 106.5754 cm^3
• 极化性: 40.45204 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.92
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4