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

• ChemBase编号: 864383
• 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)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H17ClFN3O2/c1-17-13(20)7-12-14(21)18-4-5-19(12)8-9-2-3-10(15)11(16)6-9/h2-3,6,12H,4-5,7-8H2,1H3,(H,17,20)(H,18,21)
• InChIKey: QEFFSSCOWJLHFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.621014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59605515
• LogD (pH = 7.4): 0.7263118
• Log P: 0.7282668
• 摩尔折射率: 77.7046 cm^3
• 极化性: 29.932726 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.86
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4