2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 432810
• 分子式: C14H17ClFN3O2
• 平均质量: 313.7550832
• 单一同位素质量: 313.0993327
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c(F)cccc1Cl
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C14H17ClFN3O2/c1-17-13(20)7-12-14(21)18-5-6-19(12)8-9-10(15)3-2-4-11(9)16/h2-4,12H,5-8H2,1H3,(H,17,20)(H,18,21)
• InChIKey: AJJCDCGUTKUGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: -0.48

JChem

• 摩尔折射率: 77.7046 cm^3
• 极化性: 29.914654 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.623697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6330553
• LogD (pH = 7.4): 0.7269186
• Log P: 0.7282668