2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide

• ChemBase编号: 490760
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCC(C)C
• InChI: InChI=1S/C18H26FN3O3/c1-12(2)10-21-17(23)9-16-18(24)20-6-7-22(16)11-13-4-5-14(25-3)8-15(13)19/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: MSFLOOCNDVWPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-isobutylacetamide

理论计算性质

JChem

• Acid pKa: 13.323349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9827416
• LogD (pH = 7.4): 1.2070876
• Log P: 1.210854
• 摩尔折射率: 93.1072 cm^3
• 极化性: 36.01608 Å^3
• 极化表面积: 70.67 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: -2.39
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7