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

• ChemBase编号: 843871
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(n(cnc1)C(C)C)CN(CC1CCN(CC1)C)C
• Canonical SMILES: CN(Cc1cncn1C(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C15H28N4/c1-13(2)19-12-16-9-15(19)11-18(4)10-14-5-7-17(3)8-6-14/h9,12-14H,5-8,10-11H2,1-4H3
• InChIKey: BYHZVXDKIWKUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methylpiperidin-4-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropylimidazol-4-yl)methyl](methyl)[(1-methylpiperidin-4-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-imidazol-5-yl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.5407925
• LogD (pH = 7.4): -1.5187603
• Log P: 1.2006396
• 摩尔折射率: 81.7662 cm^3
• 极化性: 31.49398 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.23
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5