6-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 715728
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2ncc(C(=O)N)cc2)CC1)c1ccccc1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c20-17(26)14-6-7-16(21-12-14)24-10-8-13(9-11-24)18-22-23-19(27)25(18)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(H2,20,26)(H,23,27)
• InChIKey: LTMYORIMFMTLIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8350188
• LogD (pH = 7.4): 1.9233059
• Log P: 1.9269475
• 摩尔折射率: 101.2997 cm^3
• 极化性: 37.514088 Å^3
• 极化表面积: 103.92 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.32
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4