4-[3-(4-fluorophenyl)propanoyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 356536
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)CN(C(=O)CCc2ccc(F)cc2)C(C1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-15-13-24(18-8-10-19(27-2)11-9-18)21(26)14-23(15)20(25)12-5-16-3-6-17(22)7-4-16/h3-4,6-11,15H,5,12-14H2,1-2H3
• InChIKey: DJECIQXQURCXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)propanoyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[3-(4-fluorophenyl)propanoyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[3-(4-fluorophenyl)propanoyl]-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296866
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7024043
• LogD (pH = 7.4): 2.7024043
• Log P: 2.7024043
• 摩尔折射率: 100.1894 cm^3
• 极化性: 38.519512 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5