4-(4-fluoro-2-methylbenzoyl)-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 735139
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C19H19FN2O3/c1-13-11-14(20)3-8-17(13)19(24)21-9-10-22(18(23)12-21)15-4-6-16(25-2)7-5-15/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: AQAZYXQVIDOVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylbenzoyl)-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-fluoro-2-methylbenzoyl)-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-(4-fluoro-2-methylbenzoyl)-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2974205
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3745165
• LogD (pH = 7.4): 2.3745165
• Log P: 2.3745167
• 摩尔折射率: 92.1594 cm^3
• 极化性: 34.56518 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.66
• LOG S: -3.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3