4-(4-fluorobenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 405018
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: N1(C(=O)c2ccc(cc2)F)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C19H19FN2O2/c1-13-4-3-5-17(10-13)22-11-14(2)21(12-18(22)23)19(24)15-6-8-16(20)9-7-15/h3-10,14H,11-12H2,1-2H3
• InChIKey: UYZDMPQASAIAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorobenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-fluorobenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-(4-fluorobenzoyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279903
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.948763
• LogD (pH = 7.4): 2.948763
• Log P: 2.948763
• 摩尔折射率: 90.115 cm^3
• 极化性: 33.86097 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2