4-[2-(4-fluorophenoxy)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 745004
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(F)cc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O3/c1-14-2-6-16(7-3-14)22-11-10-21(12-18(22)23)19(24)13-25-17-8-4-15(20)5-9-17/h2-9H,10-13H2,1H3
• InChIKey: NLNHRDXQBAJYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(4-fluorophenoxy)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.275846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.194917
• LogD (pH = 7.4): 2.194917
• Log P: 2.194917
• 摩尔折射率: 90.9878 cm^3
• 极化性: 34.776886 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.49
• LOG S: -3.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4