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

• ChemBase编号: 668221
• 分子式: C22H27F2N3O3
• 平均质量: 419.4648864
• 单一同位素质量: 419.20204818
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(nn1C)CC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2N3O3/c1-4-17-12-19(26(3)25-17)20(28)27-10-6-9-22(14-27,21(29)30-5-2)13-15-7-8-16(23)11-18(15)24/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3
• InChIKey: OSFUDDAPFXAUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(3-ethyl-1-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): 3.6024222
• LogD (pH = 7.4): 3.6025152
• Log P: 3.6025164
• 摩尔折射率: 120.3045 cm^3
• 极化性: 40.97897 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: -4.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4