1-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 474635
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C23H23FN4O2/c1-17(29)23(19-8-3-2-4-9-19)11-13-27(14-12-23)22(30)21-16-28(26-25-21)15-18-7-5-6-10-20(18)24/h2-10,16H,11-15H2,1H3
• InChIKey: GTFRAYJSAGFXLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6638021
• LogD (pH = 7.4): 3.6638024
• Log P: 3.6638024
• 摩尔折射率: 123.1762 cm^3
• 极化性: 41.962696 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -4.28
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5