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

• ChemBase编号: 594295
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2cnc(nc2)CC)CC1)C(O)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C17H24N6O2/c1-3-16-18-8-14(9-19-16)17(25)22-6-4-13(5-7-22)10-23-11-15(12(2)24)20-21-23/h8-9,11-13,24H,3-7,10H2,1-2H3
• InChIKey: BBHDZBOQXRSQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-[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: 13.818934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47097626
• LogD (pH = 7.4): 0.47098896
• Log P: 0.4709893
• 摩尔折射率: 105.2324 cm^3
• 极化性: 35.102463 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.0
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5