6-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 601136
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1nc(cn1CC1CCN(c2ncc(C#N)cc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C15H18N6O/c16-7-13-1-2-15(17-8-13)20-5-3-12(4-6-20)9-21-10-14(11-22)18-19-21/h1-2,8,10,12,22H,3-6,9,11H2
• InChIKey: CCBPECLZNZFFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9452933
• LogD (pH = 7.4): 0.9457545
• Log P: 0.94576055
• 摩尔折射率: 94.2579 cm^3
• 极化性: 30.653416 Å^3
• 极化表面积: 90.86 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: -0.09
• LOG S: -2.87
• 极化表面积: 90.86 Å^2
• 可自由旋转的化学键: 4