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

• ChemBase编号: 760947
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H19FN6O/c20-14-5-3-13(4-6-14)17-12-26(24-23-17)15-7-10-25(11-8-15)19-16(18(21)27)2-1-9-22-19/h1-6,9,12,15H,7-8,10-11H2,(H2,21,27)
• InChIKey: JVMOLDJCADPSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}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): 2.1918044
• LogD (pH = 7.4): 2.339087
• Log P: 2.3413594
• 摩尔折射率: 111.4836 cm^3
• 极化性: 37.947136 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: 2.13
• LOG S: -3.69
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4