4-[4-(4-hydroxy-3-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 846483
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H17N3O4/c1-26-17-10-14(4-7-16(17)23)19(25)21-8-9-22(18(24)12-21)15-5-2-13(11-20)3-6-15/h2-7,10,23H,8-9,12H2,1H3
• InChIKey: NTKTVSGOIDFUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-hydroxy-3-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(4-hydroxy-3-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(4-hydroxy-3-methoxybenzoyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 8.938398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2707671
• LogD (pH = 7.4): 1.258622
• Log P: 1.2709242
• 摩尔折射率: 94.6043 cm^3
• 极化性: 35.5789 Å^3
• 极化表面积: 93.87 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.92
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 3