1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 699280
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1ccccc1F)n1cccn1
• InChI: InChI=1S/C17H21FN4O/c1-2-15(22-9-5-8-19-22)17(23)21-12-10-20(11-13-21)16-7-4-3-6-14(16)18/h3-9,15H,2,10-13H2,1H3
• InChIKey: OCVHFXJTRGSOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-(2-fluorophenyl)-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4916222
• LogD (pH = 7.4): 2.4917257
• Log P: 2.491727
• 摩尔折射率: 98.4445 cm^3
• 极化性: 32.760162 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4