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

• ChemBase编号: 737427
• 分子式: C21H39N5
• 平均质量: 361.56786
• 单一同位素质量: 361.32054627
• SMILES: c1(c(nn(c1)CC)C)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1cn(nc1C)CC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H39N5/c1-5-24(16-20-17-26(6-2)22-18(20)3)15-19-7-13-25(14-8-19)21-9-11-23(4)12-10-21/h17,19,21H,5-16H2,1-4H3
• InChIKey: XMZANCAKJKSHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: ethyl[(1-ethyl-3-methylpyrazol-4-yl)methyl]{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): -6.5540967
• LogD (pH = 7.4): -2.8075943
• Log P: 1.7017018
• 摩尔折射率: 123.313 cm^3
• 极化性: 43.263615 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: 1.67
• LOG S: -1.27
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5