1-(3-ethylpiperazin-1-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 581699
• 分子式: C11H18F4N2O2
• 平均质量: 286.2664328
• 单一同位素质量: 286.13044071
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C11H18F4N2O2/c1-2-8-5-17(4-3-16-8)9(18)6-19-7-11(14,15)10(12)13/h8,10,16H,2-7H2,1H3
• InChIKey: UETOEIFCSCEHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethylpiperazin-1-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-(3-ethylpiperazin-1-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 3-ethyl-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.787128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6475577
• LogD (pH = 7.4): 0.086471885
• Log P: 0.8130898
• 摩尔折射率: 59.6393 cm^3
• 极化性: 23.012465 Å^3
• 极化表面积: 41.57 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: 1.56
• LOG S: -2.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5