6-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-2-carbonitrile

• ChemBase编号: 617570
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1(c(nnc1CO)CC1CCN(c2nc(C#N)ccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C16H20N6O/c1-21-15(19-20-16(21)11-23)9-12-5-7-22(8-6-12)14-4-2-3-13(10-17)18-14/h2-4,12,23H,5-9,11H2,1H3
• InChIKey: IRYFYKVKEZDKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 6-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-2-carbonitrile
• 别名: 6-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7313495
• LogD (pH = 7.4): 0.7319529
• Log P: 0.7319608
• 摩尔折射率: 89.0154 cm^3
• 极化性: 32.42315 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: -0.32
• LOG S: -2.78
• 极化表面积: 90.86 Å^2
• 可自由旋转的化学键: 4