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

• ChemBase编号: 849506
• 分子式: C16H21ClFN3O2
• 平均质量: 341.8082432
• 单一同位素质量: 341.13063283
• SMILES: N1(C(CC(=O)N(CC)C)C(=O)NCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H21ClFN3O2/c1-3-20(2)15(22)9-14-16(23)19-7-8-21(14)10-11-12(17)5-4-6-13(11)18/h4-6,14H,3,7-10H2,1-2H3,(H,19,23)
• InChIKey: UKMGGZHJLJWBCX-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-ethyl-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-methylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.806978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2044189
• LogD (pH = 7.4): 1.3072616
• Log P: 1.3087509
• 摩尔折射率: 87.3499 cm^3
• 极化性: 33.567154 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: -0.02
• LOG S: -2.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5