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

• ChemBase编号: 397308
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C22H21FN2O3/c1-22(2,28)11-10-15-4-3-5-17(14-15)21(27)25-13-12-24-20(26)19(25)16-6-8-18(23)9-7-16/h3-9,14,19,28H,12-13H2,1-2H3,(H,24,26)
• InChIKey: GNNKYUKUPYCMJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.771228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4772072
• LogD (pH = 7.4): 2.4772058
• Log P: 2.4772074
• 摩尔折射率: 101.8434 cm^3
• 极化性: 38.99616 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.77
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4