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

• ChemBase编号: 390306
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C18H19N7O/c19-17(26)15-4-2-8-21-18(15)24-9-5-14(6-10-24)25-12-16(22-23-25)13-3-1-7-20-11-13/h1-4,7-8,11-12,14H,5-6,9-10H2,(H2,19,26)
• InChIKey: LGVRAINIUVRLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-[4-(4-pyridin-3-yl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81705856
• LogD (pH = 7.4): 0.97852796
• Log P: 0.98098505
• 摩尔折射率: 109.1103 cm^3
• 极化性: 37.388603 Å^3
• 极化表面积: 102.82 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.28
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4