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

• ChemBase编号: 330149
• 分子式: C17H23ClFN3O3
• 平均质量: 371.8342232
• 单一同位素质量: 371.14119751
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C17H23ClFN3O3/c1-21(7-8-25-2)16(23)10-15-17(24)20-5-6-22(15)11-12-3-4-13(18)14(19)9-12/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: WBNKNSXOCMQTOE-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-(2-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -0.79

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.824683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76045644
• LogD (pH = 7.4): 0.9028052
• Log P: 0.90496737
• 摩尔折射率: 93.6448 cm^3
• 极化性: 36.151035 Å^3
• 极化表面积: 61.88 Å^2