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

• ChemBase编号: 725586
• 分子式: C25H39N5
• 平均质量: 409.61066
• 单一同位素质量: 409.32054627
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1ccccc1)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H39N5/c1-4-29(20-23-19-28(3)26-25(23)22-8-6-5-7-9-22)18-21-10-16-30(17-11-21)24-12-14-27(2)15-13-24/h5-9,19,21,24H,4,10-18,20H2,1-3H3
• InChIKey: BBHBFMBVGGHACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: ethyl[(1-methyl-3-phenylpyrazol-4-yl)methyl]{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-[(1-methyl-3-phenyl-1H-pyrazol-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): -5.228259
• LogD (pH = 7.4): -1.8503294
• Log P: 3.2465992
• 摩尔折射率: 138.7371 cm^3
• 极化性: 50.684856 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: 2.72
• LOG S: -1.72
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6