2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 749424
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CC(=C)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H21ClFN3O2/c1-11(2)9-21-16(23)8-15-17(24)20-5-6-22(15)10-12-3-4-13(19)7-14(12)18/h3-4,7,15H,1,5-6,8-10H2,2H3,(H,20,24)(H,21,23)
• InChIKey: FQUJXJDBYMXSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.831387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5698136
• LogD (pH = 7.4): 1.700914
• Log P: 1.7028779
• 摩尔折射率: 91.1493 cm^3
• 极化性: 35.148006 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -1.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6