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

• ChemBase编号: 599385
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c(C(=O)N)cccn2)CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c21-17(27)16-7-4-10-22-19(16)25-11-8-15(9-12-25)18-23-24-20(28)26(18)13-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2,(H2,21,27)(H,24,28)
• InChIKey: PSSOVMSOMZQNKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.498878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8436399
• LogD (pH = 7.4): 1.9908655
• Log P: 1.9934622
• 摩尔折射率: 106.1347 cm^3
• 极化性: 39.365616 Å^3
• 极化表面积: 103.92 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: 2
• Log P: 0.09
• LOG S: -3.35
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 5