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

• ChemBase编号: 497444
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C21H20F2N4O/c22-17-10-8-15(9-11-17)20-7-3-4-12-27(20)21(28)19-14-26(25-24-19)13-16-5-1-2-6-18(16)23/h1-2,5-6,8-11,14,20H,3-4,7,12-13H2
• InChIKey: OSQVEPOUHYJRAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.348556
• LogD (pH = 7.4): 4.348556
• Log P: 4.348556
• 摩尔折射率: 113.2884 cm^3
• 极化性: 37.89942 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.43
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4