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

• ChemBase编号: 750179
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nnn(c1)CC1CCN(c2ncccn2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)c1ncccn1)O
• InChI: InChI=1S/C14H20N6O/c1-11(21)13-10-20(18-17-13)9-12-3-7-19(8-4-12)14-15-5-2-6-16-14/h2,5-6,10-12,21H,3-4,7-9H2,1H3
• InChIKey: WZDIWOGPCGCISG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0346662
• LogD (pH = 7.4): 1.0368905
• Log P: 1.0369191
• 摩尔折射率: 91.4839 cm^3
• 极化性: 29.77476 Å^3
• 极化表面积: 79.96 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: 1
• Log P: -0.18
• LOG S: -2.46
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4