N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 380888
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(Cc1ccc(F)cc1)(C)C)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NC(Cc1ccc(cc1)F)(C)C)C
• InChI: InChI=1S/C20H30FN3O2/c1-14(2)13-24-10-9-22-19(26)17(24)11-18(25)23-20(3,4)12-15-5-7-16(21)8-6-15/h5-8,14,17H,9-13H2,1-4H3,(H,22,26)(H,23,25)
• InChIKey: GLAYYSMTUOLQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.2303915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6301056
• LogD (pH = 7.4): 2.1328137
• Log P: 2.3543382
• 摩尔折射率: 100.456 cm^3
• 极化性: 38.9867 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7