ethyl 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 445632
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)OCC)CC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C26H30FN3O3/c1-4-33-26(31)19-11-13-29(14-12-19)16-21-17-30(23-8-6-5-7-18(23)2)28-25(21)20-9-10-24(32-3)22(27)15-20/h5-10,15,17,19H,4,11-14,16H2,1-3H3
• InChIKey: BPFBPYLSLUCLBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6409984
• LogD (pH = 7.4): 4.4051194
• Log P: 5.1078014
• 摩尔折射率: 127.347 cm^3
• 极化性: 50.418022 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.98
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5