1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 353556
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(C(=O)CN2CCCC2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CN1CCCC1
• InChI: InChI=1S/C17H23FN2O/c18-15-8-6-14(7-9-15)16-5-1-2-12-20(16)17(21)13-19-10-3-4-11-19/h6-9,16H,1-5,10-13H2
• InChIKey: MCQVQGKCCQIVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-(4-fluorophenyl)-1-(1-pyrrolidinylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.09738476
• LogD (pH = 7.4): 1.8514671
• Log P: 2.491668
• 摩尔折射率: 81.8705 cm^3
• 极化性: 31.511164 Å^3
• 极化表面积: 23.55 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: 3.09
• LOG S: -3.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3