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

• ChemBase编号: 452990
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(F)cccc1Cl
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H19ClFN3O2/c1-2-18-14(21)8-13-15(22)19-6-7-20(13)9-10-11(16)4-3-5-12(10)17/h3-5,13H,2,6-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: YUGMGSKUPUSIPS-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-ethylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-ethylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 12.711526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99702346
• LogD (pH = 7.4): 1.08384
• Log P: 1.0850748
• 摩尔折射率: 82.4532 cm^3
• 极化性: 31.739937 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5