ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 519785
• 分子式: C22H27F2N3O3
• 平均质量: 419.4648864
• 单一同位素质量: 419.20204818
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1nc(cc1C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2N3O3/c1-4-30-21(29)22(12-17-6-7-18(23)11-19(17)24)8-5-9-26(14-22)20(28)13-27-16(3)10-15(2)25-27/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
• InChIKey: OCBFTGAAKWXHOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9994237
• LogD (pH = 7.4): 3.0019093
• Log P: 3.0019412
• 摩尔折射率: 119.7782 cm^3
• 极化性: 41.178875 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: 4.17
• LOG S: -4.94
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5