N-[2-(3-fluorophenyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 433079
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)CC1N(CCNC1=O)CCCc1ccccc1
• InChI: InChI=1S/C23H28FN3O2/c24-20-10-4-8-19(16-20)11-12-25-22(28)17-21-23(29)26-13-15-27(21)14-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16,21H,5,9,11-15,17H2,(H,25,28)(H,26,29)
• InChIKey: FGFODVRSGGDTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.897068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2828523
• LogD (pH = 7.4): 2.7002065
• Log P: 2.8705864
• 摩尔折射率: 111.6234 cm^3
• 极化性: 42.970303 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -3.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9