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

• ChemBase编号: 381362
• 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)OCc1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H22FN5O2/c22-19-7-2-1-5-16(19)13-27-14-20(24-25-27)21(28)26-11-8-18(9-12-26)29-15-17-6-3-4-10-23-17/h1-7,10,14,18H,8-9,11-13,15H2
• InChIKey: FILWFCZOAZQMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[(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): 2.1125665
• LogD (pH = 7.4): 2.120603
• Log P: 2.1207066
• 摩尔折射率: 117.0562 cm^3
• 极化性: 39.869324 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: -4.51
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6