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

• ChemBase编号: 787792
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2cnc(nc2)CC)CC1)C(O)(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-16-19-9-14(10-20-16)17(25)23-7-5-13(6-8-23)11-24-12-15(21-22-24)18(2,3)26/h9-10,12-13,26H,4-8,11H2,1-3H3
• InChIKey: OCDUJNGUVRGIBO-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)propan-2-ol
• IUPAC传统名: 2-(1-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-[1-({1-[(2-ethylpyrimidin-5-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.692929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7399185
• LogD (pH = 7.4): 0.73993087
• Log P: 0.7399312
• 摩尔折射率: 109.9457 cm^3
• 极化性: 36.93459 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: -0.79
• LOG S: -2.45
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5