2-(4-fluorophenoxy)-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 729740
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: N1(C(=O)COc2ccc(F)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H20FN3O2/c18-15-3-5-16(6-4-15)23-12-17(22)21-8-1-2-14(11-21)10-20-9-7-19-13-20/h3-7,9,13-14H,1-2,8,10-12H2
• InChIKey: WGCPEZXKTKOCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(4-fluorophenoxy)acetyl]-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.583614
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96132606
• LogD (pH = 7.4): 1.4255372
• Log P: 1.4939153
• 摩尔折射率: 84.5295 cm^3
• 极化性: 32.31601 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: 1.5
• LOG S: -2.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5