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

• ChemBase编号: 419600
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCc1nncn1C
• InChI: InChI=1S/C18H23FN6O2/c1-24-12-22-23-16(24)5-6-20-17(26)10-15-18(27)21-7-8-25(15)11-13-3-2-4-14(19)9-13/h2-4,9,12,15H,5-8,10-11H2,1H3,(H,20,26)(H,21,27)
• InChIKey: XEQBRBHRRLZRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.121139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2080294
• LogD (pH = 7.4): -0.70851725
• Log P: -0.6963712
• 摩尔折射率: 99.6065 cm^3
• 极化性: 37.143726 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.26
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7