1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 618691
• 分子式: C11H20N4O2
• 平均质量: 240.3021
• 单一同位素质量: 240.1586259
• SMILES: c1(ncnn1CC)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C11H20N4O2/c1-2-15-10(12-9-13-15)7-14-5-3-11(17,8-16)4-6-14/h9,16-17H,2-8H2,1H3
• InChIKey: BSYIWQCFNPZQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1745446
• LogD (pH = 7.4): -1.3913878
• Log P: -1.3623163
• 摩尔折射率: 76.66 cm^3
• 极化性: 24.820887 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: 0.62
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4