1-[(3,4-dimethylphenyl)methyl]-4-(3-fluorobenzoyl)piperazin-2-one

• ChemBase编号: 660190
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H21FN2O2/c1-14-6-7-16(10-15(14)2)12-22-8-9-23(13-19(22)24)20(25)17-4-3-5-18(21)11-17/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: SKGUVFPWSFVYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(3-fluorobenzoyl)piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(3-fluorobenzoyl)piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(3-fluorobenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404207
• 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: 35.632015 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