4-[4-(2-hydroxy-5-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 500643
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C19H17N3O3/c1-13-2-7-17(23)16(10-13)19(25)21-8-9-22(18(24)12-21)15-5-3-14(11-20)4-6-15/h2-7,10,23H,8-9,12H2,1H3
• InChIKey: XGPYWBRXNKKDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-hydroxy-5-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(2-hydroxy-5-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 8.523055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.591608
• LogD (pH = 7.4): 2.5606987
• Log P: 2.592017
• 摩尔折射率: 93.1823 cm^3
• 极化性: 34.802704 Å^3
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.62
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2