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

• ChemBase编号: 723664
• 分子式: C17H23ClFN3O3
• 平均质量: 371.8342232
• 单一同位素质量: 371.14119751
• SMILES: N1(C(CC(=O)N(CCOC)C)C(=O)NCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H23ClFN3O3/c1-21(8-9-25-2)16(23)10-15-17(24)20-6-7-22(15)11-12-13(18)4-3-5-14(12)19/h3-5,15H,6-11H2,1-2H3,(H,20,24)
• InChIKey: ZUVOWVIDOKWHNM-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-(2-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.826978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80063593
• LogD (pH = 7.4): 0.9034787
• Log P: 0.90496737
• 摩尔折射率: 93.6448 cm^3
• 极化性: 36.132866 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7