1-cyclohexyl-4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-2-one

• ChemBase编号: 636067
• 分子式: C13H19F3N2O3
• 平均质量: 308.2967696
• 单一同位素质量: 308.13477714
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCCC1)C(C(F)(F)F)O
• Canonical SMILES: O=C(C(C(F)(F)F)O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C13H19F3N2O3/c14-13(15,16)11(20)12(21)17-6-7-18(10(19)8-17)9-4-2-1-3-5-9/h9,11,20H,1-8H2
• InChIKey: JMMCQNOUYHCETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-2-one
• 别名: 1-cyclohexyl-4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 7.3642845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.507115
• LogD (pH = 7.4): 0.19375141
• Log P: 0.5130067
• 摩尔折射率: 67.9023 cm^3
• 极化性: 25.807547 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.75
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2