4-[(3-fluoro-2-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 488966
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C1(=O)N(CCN(C1C)Cc1c(c(F)ccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1cccc(c1C)F
• InChI: InChI=1S/C20H23FN2O2/c1-14-16(5-4-6-19(14)21)13-22-11-12-23(20(24)15(22)2)17-7-9-18(25-3)10-8-17/h4-10,15H,11-13H2,1-3H3
• InChIKey: SWFAFSFRZCLFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluoro-2-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(3-fluoro-2-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-(3-fluoro-2-methylbenzyl)-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.567
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.981551
• LogD (pH = 7.4): 3.5704203
• Log P: 3.5866852
• 摩尔折射率: 96.3242 cm^3
• 极化性: 36.896767 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: 3.45
• LOG S: -4.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4