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

• ChemBase编号: 393531
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C20H21FN2O2/c1-14-3-6-16(7-4-14)12-22-9-10-23(13-19(22)24)20(25)18-11-17(21)8-5-15(18)2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: MKCDGMYXPJYHHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404203
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.112124
• LogD (pH = 7.4): 3.112124
• Log P: 3.112124
• 摩尔折射率: 95.5724 cm^3
• 极化性: 35.633114 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3