2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 482987
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(cnn1)CCC)Cc1c(F)cccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C19H25FN6O2/c1-2-8-26-13-23-24-17(26)11-22-18(27)10-16-19(28)21-7-9-25(16)12-14-5-3-4-6-15(14)20/h3-6,13,16H,2,7-12H2,1H3,(H,21,28)(H,22,27)
• InChIKey: AIEBDDBMCOCMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.6286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4345056
• LogD (pH = 7.4): -0.061663914
• Log P: -0.05405358
• 摩尔折射率: 104.1797 cm^3
• 极化性: 38.972263 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.12
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8