N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 501454
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: n1(c2nc(C(=O)NC3CN(Cc4c(F)cccc4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN6O/c21-17-7-2-1-5-15(17)11-26-10-4-6-16(12-26)24-20(28)18-8-3-9-19(25-18)27-13-22-23-14-27/h1-3,5,7-9,13-14,16H,4,6,10-12H2,(H,24,28)
• InChIKey: QMXKZSCHJONDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[1-(2-fluorobenzyl)piperidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.062815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4221147
• LogD (pH = 7.4): 1.8087878
• Log P: 1.9642946
• 摩尔折射率: 116.0416 cm^3
• 极化性: 38.92911 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.89
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5