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

• ChemBase编号: 485594
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(nn1C)CC)Cc1ccccc1F
• InChI: InChI=1S/C22H28FN3O3/c1-4-17-13-19(25(3)24-17)20(27)26-12-8-11-22(15-26,21(28)29-5-2)14-16-9-6-7-10-18(16)23/h6-7,9-10,13H,4-5,8,11-12,14-15H2,1-3H3
• InChIKey: PUUBPTHCVGZHSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4597201
• LogD (pH = 7.4): 3.4598134
• Log P: 3.4598145
• 摩尔折射率: 120.0881 cm^3
• 极化性: 41.243946 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: 3.83
• LOG S: -5.23
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4