1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(2-phenylethyl)piperidine

• ChemBase编号: 703796
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H25FN4O/c24-21-9-5-4-8-20(21)16-28-17-22(25-26-28)23(29)27-14-12-19(13-15-27)11-10-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2
• InChIKey: HIZMCQLCUKNPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.731574
• LogD (pH = 7.4): 4.7315745
• Log P: 4.7315745
• 摩尔折射率: 122.6348 cm^3
• 极化性: 41.79476 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6