ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 627338
• 分子式: C22H27F2N3O3
• 平均质量: 419.4648864
• 单一同位素质量: 419.20204818
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(nn1CC)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2N3O3/c1-4-27-19(11-15(3)25-27)20(28)26-10-6-9-22(14-26,21(29)30-5-2)13-16-7-8-17(23)12-18(16)24/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3
• InChIKey: PHPFZMXTABDFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.258676
• LogD (pH = 7.4): 3.2587872
• Log P: 3.2587886
• 摩尔折射率: 120.4262 cm^3
• 极化性: 40.979153 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: 3.97
• LOG S: -4.36
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4