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

• ChemBase编号: 746459
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1n(cc(n1)CCO)C1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C18H26N4O/c23-14-10-17-15-22(20-19-17)18-8-12-21(13-9-18)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,15,18,23H,4,7-14H2
• InChIKey: PYEXHUDDJDHGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3-phenylpropyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[1-(3-phenylpropyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• 别名: 2-{1-[1-(3-phenylpropyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2629703
• LogD (pH = 7.4): 0.17744654
• Log P: 2.055874
• 摩尔折射率: 103.7312 cm^3
• 极化性: 35.45156 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.16
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7