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

• ChemBase编号: 594390
• 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)NC1CCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCC1
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-5-2-6-14(19)12(13)10-22-8-7-20-17(24)15(22)9-16(23)21-11-3-1-4-11/h2,5-6,11,15H,1,3-4,7-10H2,(H,20,24)(H,21,23)
• InChIKey: ORVIUXOHGVFWHX-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-cyclobutylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclobutylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclobutylacetamide

理论计算性质

JChem

• Acid pKa: 12.776806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5562054
• LogD (pH = 7.4): 1.6372564
• Log P: 1.6384
• 摩尔折射率: 89.5168 cm^3
• 极化性: 34.683445 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: 2.67
• LOG S: -1.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5