methyl 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 693103
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H33N3O2/c1-26-16-22(17-27-14-12-21(13-15-27)24(28)29-2)23(25-26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,16,18,21H,3-7,12-15,17H2,1-2H3
• InChIKey: YZCOWELIPNTTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[3-(4-cyclohexylphenyl)-1-methyl-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): 2.0738153
• LogD (pH = 7.4): 3.8479776
• Log P: 4.7095723
• 摩尔折射率: 127.6109 cm^3
• 极化性: 46.40055 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5