ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[3-(ethoxycarbonyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 790410
• 分子式: C22H27F2N3O4
• 平均质量: 435.4642864
• 单一同位素质量: 435.1969628
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c[nH]nc1C(=O)OCC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2N3O4/c1-3-30-20(28)19-16(12-25-26-19)13-27-9-5-8-22(14-27,21(29)31-4-2)11-15-6-7-17(23)10-18(15)24/h6-7,10,12H,3-5,8-9,11,13-14H2,1-2H3,(H,25,26)
• InChIKey: AFAKEIFQAISAFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4438035
• LogD (pH = 7.4): 3.7803357
• Log P: 3.9164727
• 摩尔折射率: 112.0654 cm^3
• 极化性: 42.423557 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.72
• LOG S: -3.88
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6