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

• ChemBase编号: 563426
• 分子式: C24H25F2N3O2
• 平均质量: 425.4710064
• 单一同位素质量: 425.1914835
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)OC)CC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C24H25F2N3O2/c1-16-5-3-4-6-20(16)23-18(14-28-11-9-17(10-12-28)24(30)31-2)15-29(27-23)22-8-7-19(25)13-21(22)26/h3-8,13,15,17H,9-12,14H2,1-2H3
• InChIKey: YAOXIGMJPMLOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5178063
• LogD (pH = 7.4): 4.288167
• Log P: 5.051367
• 摩尔折射率: 116.3516 cm^3
• 极化性: 45.71297 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5