1-butyl-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 789223
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H26N2O3/c1-4-5-12-21-13-14-22(15-18(21)23)19(24)17-8-6-16(7-9-17)10-11-20(2,3)25/h6-9,25H,4-5,12-15H2,1-3H3
• InChIKey: QNYZVOKBHNAGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-butyl-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperazin-2-one
• 别名: 1-butyl-4-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.709588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.945651
• LogD (pH = 7.4): 1.9456508
• Log P: 1.945651
• 摩尔折射率: 96.0394 cm^3
• 极化性: 37.094814 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.38
• LOG S: -4.16
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4