2-(2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide

• ChemBase编号: 476761
• 分子式: C16H21FN4O3
• 平均质量: 336.3613432
• 单一同位素质量: 336.15976877
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1cc(F)ccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C16H21FN4O3/c1-18-15(23)9-20-14(22)8-13-16(24)19-5-6-21(13)10-11-3-2-4-12(17)7-11/h2-4,7,13H,5-6,8-10H2,1H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: MWSKTPUUKJWRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide
• IUPAC传统名: 2-(2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide
• 别名: N~2~-{[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.272849
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5133351
• LogD (pH = 7.4): -0.99404866
• Log P: -0.9810611
• 摩尔折射率: 85.7033 cm^3
• 极化性: 32.919876 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.13
• LOG S: -2.0
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6