4-[(2-fluoro-5-methoxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 710169
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)CN(Cc2c(ccc(c2)OC)F)C(C1)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CC(=O)N(CC1C)c1ccccc1C)F
• InChI: InChI=1S/C20H23FN2O2/c1-14-6-4-5-7-19(14)23-11-15(2)22(13-20(23)24)12-16-10-17(25-3)8-9-18(16)21/h4-10,15H,11-13H2,1-3H3
• InChIKey: OSGYCXCNESAVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-5-methoxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-5-methoxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2-fluoro-5-methoxybenzyl)-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.521704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2473266
• LogD (pH = 7.4): 3.4315598
• Log P: 3.434496
• 摩尔折射率: 96.2491 cm^3
• 极化性: 36.89584 Å^3
• 极化表面积: 32.78 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: 3.62
• LOG S: -4.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4