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

• ChemBase编号: 669110
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c(nnc1)CC1CCN(c2c(C(=O)N)cccn2)CC1)c1ccccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C20H22N6O/c21-19(27)17-7-4-10-22-20(17)25-11-8-15(9-12-25)13-18-24-23-14-26(18)16-5-2-1-3-6-16/h1-7,10,14-15H,8-9,11-13H2,(H2,21,27)
• InChIKey: KAVJZEKUUBPBCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5424526
• LogD (pH = 7.4): 1.6905121
• Log P: 1.6927963
• 摩尔折射率: 116.6982 cm^3
• 极化性: 39.445244 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5