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

• ChemBase编号: 660963
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)COc2cc(F)ccc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O3/c1-25-12-11-23-10-7-21-19(23)15-5-8-22(9-6-15)18(24)14-26-17-4-2-3-16(20)13-17/h2-4,7,10,13,15H,5-6,8-9,11-12,14H2,1H3
• InChIKey: UEDIXFJTFFCZFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.97

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.586205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85525244
• LogD (pH = 7.4): 1.4981674
• Log P: 1.5276668
• 摩尔折射率: 95.5697 cm^3
• 极化性: 36.628086 Å^3
• 极化表面积: 56.59 Å^2