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

• ChemBase编号: 519268
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c20-18(26)16-7-4-10-21-19(16)24-11-8-15(9-12-24)25-13-17(22-23-25)14-5-2-1-3-6-14/h1-7,10,13,15H,8-9,11-12H2,(H2,20,26)
• InChIKey: NAWCWQMABFHZPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0491025
• LogD (pH = 7.4): 2.1963851
• Log P: 2.1986575
• 摩尔折射率: 111.2672 cm^3
• 极化性: 38.279755 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 1.95
• LOG S: -3.4
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4