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

• ChemBase编号: 506854
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C21H24N6O2/c22-21(29)16-6-7-18(23-13-16)26-10-8-15(9-11-26)12-19-24-25-20(14-28)27(19)17-4-2-1-3-5-17/h1-7,13,15,28H,8-12,14H2,(H2,22,29)
• InChIKey: CVSWYJGGEFZXDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.637542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.90652084
• LogD (pH = 7.4): 0.9973137
• Log P: 0.998613
• 摩尔折射率: 122.8411 cm^3
• 极化性: 41.907917 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.82
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 6