1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 641279
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C(=O)(N1CC(COc2ccc(F)cc2)CCC1)Cn1nccc1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1cccn1
• InChI: InChI=1S/C17H20FN3O2/c18-15-4-6-16(7-5-15)23-13-14-3-1-9-20(11-14)17(22)12-21-10-2-8-19-21/h2,4-8,10,14H,1,3,9,11-13H2
• InChIKey: YEGOMNPCNKQBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 3-[(4-fluorophenoxy)methyl]-1-(1H-pyrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8164569
• LogD (pH = 7.4): 1.8165679
• Log P: 1.8165693
• 摩尔折射率: 95.5814 cm^3
• 极化性: 32.310333 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5