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

• ChemBase编号: 330303
• 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)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H22FN5O2/c22-19-9-2-1-6-16(19)12-27-14-20(24-25-27)21(28)26-11-5-8-18(13-26)29-15-17-7-3-4-10-23-17/h1-4,6-7,9-10,14,18H,5,8,11-13,15H2
• InChIKey: MQXUACXIKHOIJL-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-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-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): 2.56997
• LogD (pH = 7.4): 2.578006
• Log P: 2.5781095
• 摩尔折射率: 116.8354 cm^3
• 极化性: 39.869312 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: 1.54
• LOG S: -4.5
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6