ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 698134
• 分子式: C21H39N5
• 平均质量: 361.56786
• 单一同位素质量: 361.32054627
• SMILES: c1(n(cnc1)C(C)C)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1cncn1C(C)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H39N5/c1-5-24(16-21-14-22-17-26(21)18(2)3)15-19-6-12-25(13-7-19)20-8-10-23(4)11-9-20/h14,17-20H,5-13,15-16H2,1-4H3
• InChIKey: NRQABQOUIRFIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: ethyl[(3-isopropylimidazol-4-yl)methyl]{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[(1-isopropyl-1H-imidazol-5-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): -6.2790537
• LogD (pH = 7.4): -2.5809264
• Log P: 1.5842537
• 摩尔折射率: 111.9659 cm^3
• 极化性: 43.352432 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.9
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7