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

• ChemBase编号: 682698
• 分子式: C21H25F2N3O3
• 平均质量: 405.4383064
• 单一同位素质量: 405.18639812
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(n(n1)C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H25F2N3O3/c1-4-29-20(28)21(12-15-6-7-16(22)11-17(15)23)8-5-9-26(13-21)19(27)18-10-14(2)25(3)24-18/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3
• InChIKey: PARHPGVYXRGKRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 115.9863 cm^3
• 极化性: 39.157352 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.436017
• LogD (pH = 7.4): 3.4360209
• Log P: 3.4360209

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.72