ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(1H-pyrazol-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 577601
• 分子式: C20H23F2N3O3
• 平均质量: 391.4117264
• 单一同位素质量: 391.17074805
• SMILES: C1(CN(C(=O)Cn2nccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1cccn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H23F2N3O3/c1-2-28-19(27)20(12-15-5-6-16(21)11-17(15)22)7-3-9-24(14-20)18(26)13-25-10-4-8-23-25/h4-6,8,10-11H,2-3,7,9,12-14H2,1H3
• InChIKey: WOUPVIBYPFNSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(1H-pyrazol-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(pyrazol-1-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(1H-pyrazol-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): 2.6708972
• LogD (pH = 7.4): 2.671008
• Log P: 2.6710095
• 摩尔折射率: 110.037 cm^3
• 极化性: 37.67735 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: 3.63
• LOG S: -3.66
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5