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

• ChemBase编号: 591358
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)C)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C21H23FN2O2/c1-15-3-5-17(6-4-15)13-23-9-10-24(14-21(23)26)20(25)12-18-7-8-19(22)16(2)11-18/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: PMMKOFORNYHDCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416533
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0922894
• LogD (pH = 7.4): 3.0922894
• Log P: 3.0922894
• 摩尔折射率: 99.6238 cm^3
• 极化性: 37.684032 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4