[(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl](methyl)amine

• ChemBase编号: 693750
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(n(ccn1)CCOC)CN1CC(CNC)CCC1
• Canonical SMILES: CNCC1CCCN(C1)Cc1nccn1CCOC
• InChI: InChI=1S/C14H26N4O/c1-15-10-13-4-3-6-17(11-13)12-14-16-5-7-18(14)8-9-19-2/h5,7,13,15H,3-4,6,8-12H2,1-2H3
• InChIKey: RIKMMRSUWXRSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-3-yl)methyl](methyl)amine
• 别名: 1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8565972
• LogD (pH = 7.4): -2.7652214
• Log P: 0.19195524
• 摩尔折射率: 77.6983 cm^3
• 极化性: 30.33169 Å^3
• 极化表面积: 42.32 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: 0.2
• LOG S: -0.31
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7