N,N-diethyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 637552
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C17H24FN3O2/c1-3-20(4-2)16(22)11-15-17(23)19-9-10-21(15)12-13-5-7-14(18)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,23)
• InChIKey: OTWBFHASJPUTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6172905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54298216
• LogD (pH = 7.4): 1.0491004
• Log P: 1.0615141
• 摩尔折射率: 87.2937 cm^3
• 极化性: 33.476265 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -0.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4