2-[4-(2-fluoro-6-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 859694
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: N1(C(=O)CN(C(=O)c2c(F)cccc2OC)CC1)c1c(C#N)cccc1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN(C(=O)C1)c1ccccc1C#N)F
• InChI: InChI=1S/C19H16FN3O3/c1-26-16-8-4-6-14(20)18(16)19(25)22-9-10-23(17(24)12-22)15-7-3-2-5-13(15)11-21/h2-8H,9-10,12H2,1H3
• InChIKey: VUMTVSOTKZSKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluoro-6-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2-fluoro-6-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2-fluoro-6-methoxybenzoyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.259607
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7171915
• LogD (pH = 7.4): 1.7171913
• Log P: 1.7171915
• 摩尔折射率: 92.8398 cm^3
• 极化性: 34.66593 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: 0.75
• LOG S: -2.68
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3