[2,2-dimethyl-3-(morpholin-4-yl)propyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 649017
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: n1c([nH]cc1)CN(CC(CN1CCOCC1)(C)C)C
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)Cc1ncc[nH]1
• InChI: InChI=1S/C14H26N4O/c1-14(2,12-18-6-8-19-9-7-18)11-17(3)10-13-15-4-5-16-13/h4-5H,6-12H2,1-3H3,(H,15,16)
• InChIKey: DNQMDKPFYAKMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2869895
• LogD (pH = 7.4): -0.022283504
• Log P: 0.701118
• 摩尔折射率: 77.6008 cm^3
• 极化性: 30.413498 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -0.38
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6