4-(4-ethyl-2,3-dioxopiperazin-1-yl)-2,2-diphenylbutanenitrile

• ChemBase编号: 418019
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(=O)C(=O)N(CCN1CCC(C#N)(c1ccccc1)c1ccccc1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CCC(c1ccccc1)(c1ccccc1)C#N
• InChI: InChI=1S/C22H23N3O2/c1-2-24-15-16-25(21(27)20(24)26)14-13-22(17-23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12H,2,13-16H2,1H3
• InChIKey: NZMFPXFKJMVNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-2,2-diphenylbutanenitrile
• IUPAC传统名: 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-2,2-diphenylbutanenitrile
• 别名: 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-2,2-diphenylbutanenitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6305652
• LogD (pH = 7.4): 2.6305652
• Log P: 2.6305652
• 摩尔折射率: 114.7276 cm^3
• 极化性: 39.859676 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.78
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 6