1-(3,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-2-one

• ChemBase编号: 603133
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)CN(C(=O)C(c2ccc(cc2)F)O)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)O
• InChI: InChI=1S/C20H21FN2O3/c1-13-9-14(2)11-17(10-13)23-8-7-22(12-18(23)24)20(26)19(25)15-3-5-16(21)6-4-15/h3-6,9-11,19,25H,7-8,12H2,1-2H3
• InChIKey: IJYXZZDEPKELHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)(hydroxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.410789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3106163
• LogD (pH = 7.4): 2.310612
• Log P: 2.3106163
• 摩尔折射率: 96.127 cm^3
• 极化性: 36.47498 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: 2.74
• LOG S: -4.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3