methyl[(2-methyl-1H-imidazol-4-yl)methyl][4-(morpholin-4-yl)butyl]amine

• ChemBase编号: 471215
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: n1c(c[nH]c1C)CN(CCCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)CCCCN1CCOCC1
• InChI: InChI=1S/C14H26N4O/c1-13-15-11-14(16-13)12-17(2)5-3-4-6-18-7-9-19-10-8-18/h11H,3-10,12H2,1-2H3,(H,15,16)
• InChIKey: PSUAFLKRUWDPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1H-imidazol-4-yl)methyl][4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: methyl[(2-methyl-1H-imidazol-4-yl)methyl][4-(morpholin-4-yl)butyl]amine
• 别名: N-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4-morpholin-4-ylbutan-1-amine

理论计算性质

JChem

• Acid pKa: 13.442764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.094706
• LogD (pH = 7.4): -0.7989443
• Log P: 0.37817568
• 摩尔折射率: 78.0776 cm^3
• 极化性: 30.33481 Å^3
• 极化表面积: 44.39 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: 1
• Log P: -0.33
• LOG S: 0.15
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7