1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 399072
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: n1(nc(c(c1)CN1CCC(CC1)OCCOC)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C26H33N3O2/c1-20-9-10-21(2)25(17-20)29-19-23(26(27-29)22-7-5-4-6-8-22)18-28-13-11-24(12-14-28)31-16-15-30-3/h4-10,17,19,24H,11-16,18H2,1-3H3
• InChIKey: SJSQJQITPXXJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8655158
• LogD (pH = 7.4): 3.5282514
• Log P: 4.9745903
• 摩尔折射率: 127.328 cm^3
• 极化性: 50.713303 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.27
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7