ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(1H-imidazol-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 316748
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C1(CN(C(=O)Cn2cncc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1ccnc1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O3/c1-2-27-19(26)20(12-16-6-3-4-7-17(16)21)8-5-10-24(14-20)18(25)13-23-11-9-22-15-23/h3-4,6-7,9,11,15H,2,5,8,10,12-14H2,1H3
• InChIKey: HNAKGSHEJZRYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(1H-imidazol-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(imidazol-1-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(1H-imidazol-1-ylacetyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6818434
• LogD (pH = 7.4): 2.146277
• Log P: 2.2056537
• 摩尔折射率: 98.7687 cm^3
• 极化性: 37.94115 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.96
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5