4,4,4-trifluoro-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 791633
• 分子式: C14H20F3N3O
• 平均质量: 303.3233096
• 单一同位素质量: 303.15584694
• SMILES: N1(C(=O)CCC(F)(F)F)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCC(F)(F)F
• InChI: InChI=1S/C14H20F3N3O/c15-14(16,17)7-5-13(21)20-10-2-1-4-12(20)6-11-19-9-3-8-18-19/h3,8-9,12H,1-2,4-7,10-11H2
• InChIKey: RFUSSVNEHIYRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9518673
• LogD (pH = 7.4): 1.952002
• Log P: 1.9520037
• 摩尔折射率: 83.9405 cm^3
• 极化性: 27.212723 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6