1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 481886
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(C(=O)Cn2cncc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C18H22FN3O/c19-17-7-5-15(6-8-17)3-4-16-2-1-10-22(12-16)18(23)13-21-11-9-20-14-21/h5-9,11,14,16H,1-4,10,12-13H2
• InChIKey: JMLZNYBGAVXCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(imidazol-1-yl)ethanone
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-(1H-imidazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0540166
• LogD (pH = 7.4): 2.51845
• Log P: 2.577827
• 摩尔折射率: 87.7367 cm^3
• 极化性: 33.37396 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5