1-(2-methoxyphenyl)-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-2-one

• ChemBase编号: 579265
• 分子式: C16H18F4N2O4
• 平均质量: 378.3187328
• 单一同位素质量: 378.12026995
• SMILES: N1(C(=O)CN(C(=O)COCC(C(F)F)(F)F)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H18F4N2O4/c1-25-12-5-3-2-4-11(12)22-7-6-21(8-13(22)23)14(24)9-26-10-16(19,20)15(17)18/h2-5,15H,6-10H2,1H3
• InChIKey: AGQQHWVWWHAVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.253657
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8570758
• LogD (pH = 7.4): 0.85707575
• Log P: 0.8570758
• 摩尔折射率: 81.9131 cm^3
• 极化性: 31.134417 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7