4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-phenylpiperazin-2-one

• ChemBase编号: 773219
• 分子式: C18H17FN2O3
• 平均质量: 328.3375832
• 单一同位素质量: 328.12232063
• SMILES: N1(C(=O)C(c2ccc(cc2)F)O)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCN(C(=O)C1)c1ccccc1)O
• InChI: InChI=1S/C18H17FN2O3/c19-14-8-6-13(7-9-14)17(23)18(24)20-10-11-21(16(22)12-20)15-4-2-1-3-5-15/h1-9,17,23H,10-12H2
• InChIKey: DISPNBIXMJMHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-phenylpiperazin-2-one
• 别名: 4-[(4-fluorophenyl)(hydroxy)acetyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.4107895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2837734
• LogD (pH = 7.4): 1.2837692
• Log P: 1.2837734
• 摩尔折射率: 86.0446 cm^3
• 极化性: 32.95758 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3