5-methyl-1-(2-methylphenyl)-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-2-one

• ChemBase编号: 665348
• 分子式: C17H20F4N2O3
• 平均质量: 376.3459128
• 单一同位素质量: 376.14100539
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)COCC(C(F)F)(F)F)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)COCC(C(F)F)(F)F)c1ccccc1C
• InChI: InChI=1S/C17H20F4N2O3/c1-11-5-3-4-6-13(11)23-7-12(2)22(8-14(23)24)15(25)9-26-10-17(20,21)16(18)19/h3-6,12,16H,7-10H2,1-2H3
• InChIKey: JDWLAESGDOJRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-methylphenyl)-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(2-methylphenyl)-4-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperazin-2-one
• 别名: 5-methyl-1-(2-methylphenyl)-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.28686
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9447435
• LogD (pH = 7.4): 1.9447435
• Log P: 1.9447435
• 摩尔折射率: 84.9099 cm^3
• 极化性: 32.095387 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.89
• LOG S: -4.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6