1-[2-(3-fluorophenyl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 444915
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(C(=O)Cn2nccc2C)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)Cn1nccc1C
• InChI: InChI=1S/C17H20FN3O/c1-13-8-9-19-21(13)12-17(22)20-10-3-2-7-16(20)14-5-4-6-15(18)11-14/h4-6,8-9,11,16H,2-3,7,10,12H2,1H3
• InChIKey: CUBYSYNIXOUASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 2-(3-fluorophenyl)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4960456
• LogD (pH = 7.4): 2.496364
• Log P: 2.4963682
• 摩尔折射率: 94.4525 cm^3
• 极化性: 31.525679 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.92
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3