2-[4-({methyl[(2-methyl-1H-imidazol-4-yl)methyl]amino}methyl)piperidin-1-yl]ethan-1-ol

• ChemBase编号: 788040
• 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(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(Cc1nc([nH]c1)C)C
• InChI: InChI=1S/C14H26N4O/c1-12-15-9-14(16-12)11-17(2)10-13-3-5-18(6-4-13)7-8-19/h9,13,19H,3-8,10-11H2,1-2H3,(H,15,16)
• InChIKey: DVWJIZODLRVBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(2-methyl-1H-imidazol-4-yl)methyl]amino}methyl)piperidin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({methyl[(2-methyl-1H-imidazol-4-yl)methyl]amino}methyl)piperidin-1-yl]ethanol
• 别名: 2-[4-({methyl[(2-methyl-1H-imidazol-4-yl)methyl]amino}methyl)piperidin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.43972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.7217054
• LogD (pH = 7.4): -2.5555267
• Log P: -0.20198596
• 摩尔折射率: 78.0354 cm^3
• 极化性: 30.261923 Å^3
• 极化表面积: 55.39 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: 2
• Log P: -0.01
• LOG S: -0.13
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6