8-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2,6-dimethyloctan-2-ol

• ChemBase编号: 443347
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: n1n(cc(n1)CO)C1CCN(CC1)CCC(CCCC(O)(C)C)C
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)CCC(CCCC(O)(C)C)C
• InChI: InChI=1S/C18H34N4O2/c1-15(5-4-9-18(2,3)24)6-10-21-11-7-17(8-12-21)22-13-16(14-23)19-20-22/h13,15,17,23-24H,4-12,14H2,1-3H3
• InChIKey: DWYGSNBVXYVWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2,6-dimethyloctan-2-ol
• IUPAC传统名: 8-{4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2,6-dimethyloctan-2-ol
• 别名: 8-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2,6-dimethyloctan-2-ol

理论计算性质

JChem

• Acid pKa: 13.902051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8423115
• LogD (pH = 7.4): -0.6380738
• Log P: 1.5662555
• 摩尔折射率: 108.2741 cm^3
• 极化性: 37.67877 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.33
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 9