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

• ChemBase编号: 557639
• 分子式: C16H21ClFN3O2
• 平均质量: 341.8082432
• 单一同位素质量: 341.13063283
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C16H21ClFN3O2/c1-3-20(2)15(22)9-14-16(23)19-6-7-21(14)10-11-4-5-12(17)13(18)8-11/h4-5,8,14H,3,6-7,9-10H2,1-2H3,(H,19,23)
• InChIKey: VZMRLLKZGMUHNB-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-ethyl-N-methylacetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-methylacetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.804481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1642393
• LogD (pH = 7.4): 1.3065878
• Log P: 1.3087509
• 摩尔折射率: 87.3499 cm^3
• 极化性: 33.585426 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.67
• LOG S: -1.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4