N-[2-(2-fluorophenoxy)phenyl]-4-methyl-3-oxo-2-(propan-2-yl)piperazine-1-carboxamide

• ChemBase编号: 327902
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)Nc2c(Oc3c(F)cccc3)cccc2)C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: CC(C1N(CCN(C1=O)C)C(=O)Nc1ccccc1Oc1ccccc1F)C
• InChI: InChI=1S/C21H24FN3O3/c1-14(2)19-20(26)24(3)12-13-25(19)21(27)23-16-9-5-7-11-18(16)28-17-10-6-4-8-15(17)22/h4-11,14,19H,12-13H2,1-3H3,(H,23,27)
• InChIKey: QSLRGZSYQXRJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)phenyl]-4-methyl-3-oxo-2-(propan-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)phenyl]-2-isopropyl-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-[2-(2-fluorophenoxy)phenyl]-2-isopropyl-4-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.370879
• LogD (pH = 7.4): 3.3708584
• Log P: 3.3708792
• 摩尔折射率: 105.069 cm^3
• 极化性: 39.726196 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4