N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 342065
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(cnc1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCn1cncc1CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-2-24-13-21-10-15(24)11-23-18(26)9-17-19(27)22-7-8-25(17)12-14-5-3-4-6-16(14)20/h3-6,10,13,17H,2,7-9,11-12H2,1H3,(H,22,27)(H,23,26)
• InChIKey: OCOALMCTXNBCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.27666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6662582
• LogD (pH = 7.4): 0.18902752
• Log P: 0.23071036
• 摩尔折射率: 99.99 cm^3
• 极化性: 37.98375 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.6
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7