3-{[(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 483343
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H22FN5O2/c22-19-6-2-1-5-17(19)13-27-14-20(24-25-27)21(28)26-10-7-18(8-11-26)29-15-16-4-3-9-23-12-16/h1-6,9,12,14,18H,7-8,10-11,13,15H2
• InChIKey: MNYSLXCRMBSFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9790854
• LogD (pH = 7.4): 2.0384092
• Log P: 2.0392346
• 摩尔折射率: 117.5784 cm^3
• 极化性: 39.868237 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -3.96
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6