2-{[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl](methyl)amino}ethan-1-ol

• ChemBase编号: 703337
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(N2CCC(CC2)N(CCO)C)ncc(cn1)CC
• Canonical SMILES: OCCN(C1CCN(CC1)c1ncc(cn1)CC)C
• InChI: InChI=1S/C14H24N4O/c1-3-12-10-15-14(16-11-12)18-6-4-13(5-7-18)17(2)8-9-19/h10-11,13,19H,3-9H2,1-2H3
• InChIKey: ALIMOIYCWKVKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl](methyl)amino}ethanol
• 别名: 2-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.256578
• LogD (pH = 7.4): -0.9743681
• Log P: 1.1312596
• 摩尔折射率: 78.4825 cm^3
• 极化性: 29.432665 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.84
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5