[2-(azepan-1-yl)ethyl](ethyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 851210
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: n1c([nH]cc1C)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1[nH]cc(n1)C)CCN1CCCCCC1
• InChI: InChI=1S/C15H28N4/c1-3-18(13-15-16-12-14(2)17-15)10-11-19-8-6-4-5-7-9-19/h12H,3-11,13H2,1-2H3,(H,16,17)
• InChIKey: CZICGVGZBCWTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl](ethyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](ethyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: (2-azepan-1-ylethyl)ethyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2372365
• LogD (pH = 7.4): -0.5837268
• Log P: 1.6710964
• 摩尔折射率: 80.9847 cm^3
• 极化性: 31.500313 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.59
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6