4-[2-(4-fluorophenoxy)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 380601
• 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)COc2ccc(F)cc2)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C20H21FN2O3/c1-14-4-3-5-17(10-14)23-11-15(2)22(12-19(23)24)20(25)13-26-18-8-6-16(21)7-9-18/h3-10,15H,11-13H2,1-2H3
• InChIKey: YDRMILGYGCPYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[(4-fluorophenoxy)acetyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.259941
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6114922
• LogD (pH = 7.4): 2.6114922
• Log P: 2.6114922
• 摩尔折射率: 95.4066 cm^3
• 极化性: 36.611496 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: 2.99
• LOG S: -4.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4