2-(1-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 859765
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnc(nc2)CC)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C17H24N6O2/c1-2-16-18-9-14(10-19-16)17(25)22-6-3-13(4-7-22)11-23-12-15(5-8-24)20-21-23/h9-10,12-13,24H,2-8,11H2,1H3
• InChIKey: SLUZSZMRIIKNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-[1-({1-[(2-ethylpyrimidin-5-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13725768
• LogD (pH = 7.4): 0.13727364
• Log P: 0.13727385
• 摩尔折射率: 105.4379 cm^3
• 极化性: 35.032276 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.74
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6