2-(2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide

• ChemBase编号: 785991
• 分子式: C16H20F2N4O3
• 平均质量: 354.3518064
• 单一同位素质量: 354.15034696
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1cc(c(cc1)F)F
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N4O3/c1-19-15(24)8-21-14(23)7-13-16(25)20-4-5-22(13)9-10-2-3-11(17)12(18)6-10/h2-3,6,13H,4-5,7-9H2,1H3,(H,19,24)(H,20,25)(H,21,23)
• InChIKey: VQBPROLCBCTITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide
• IUPAC传统名: 2-(2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide
• 别名: N~2~-{[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 11.580125
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0230947
• LogD (pH = 7.4): -0.8412868
• Log P: -0.8383592
• 摩尔折射率: 85.9197 cm^3
• 极化性: 32.691696 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: -1.16
• LOG S: -2.1
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6