2-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 741809
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CCCCCC2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCCCCC1
• InChI: InChI=1S/C18H30N4O2/c23-12-9-17-14-22(20-19-17)13-15-7-10-21(11-8-15)18(24)16-5-3-1-2-4-6-16/h14-16,23H,1-13H2
• InChIKey: YQISYIJDTUKOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}ethanol
• 别名: 2-(1-{[1-(cycloheptylcarbonyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8437306
• LogD (pH = 7.4): 1.8437369
• Log P: 1.843737
• 摩尔折射率: 104.655 cm^3
• 极化性: 35.954063 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5