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

• ChemBase编号: 459147
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)OC)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H29N3O2/c1-18-9-10-19(2)23(15-18)28-17-22(24(26-28)20-7-5-4-6-8-20)16-27-13-11-21(12-14-27)25(29)30-3/h4-10,15,17,21H,11-14,16H2,1-3H3
• InChIKey: JQGBVEOIFYDDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 2.6142204
• LogD (pH = 7.4): 4.3880925
• Log P: 5.279384
• 摩尔折射率: 120.96 cm^3
• 极化性: 48.239437 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: 4.88
• LOG S: -5.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5