{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 423139
• 分子式: C26H41N5
• 平均质量: 423.63724
• 单一同位素质量: 423.33619634
• SMILES: n1(nc(cc1C)C)c1cc(CN(CC2CCN(C3CCN(CC3)C)CC2)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)n1nc(cc1C)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C26H41N5/c1-5-29(19-23-9-15-30(16-10-23)25-11-13-28(4)14-12-25)20-24-7-6-8-26(18-24)31-22(3)17-21(2)27-31/h6-8,17-18,23,25H,5,9-16,19-20H2,1-4H3
• InChIKey: LROSZJRKBKFYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.3992767
• LogD (pH = 7.4): -2.5455441
• Log P: 3.2024136
• 摩尔折射率: 133.1724 cm^3
• 极化性: 51.743195 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.39
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6