4-(4-fluoro-3-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 731901
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H19FN2O2/c1-13-3-6-16(7-4-13)22-10-9-21(12-18(22)23)19(24)15-5-8-17(20)14(2)11-15/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: NHPCDSGDSVWQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-3-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-fluoro-3-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(4-fluoro-3-methylbenzoyl)-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294955
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0456092
• LogD (pH = 7.4): 3.0456092
• Log P: 3.0456092
• 摩尔折射率: 90.7374 cm^3
• 极化性: 33.786922 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: 2.3
• LOG S: -3.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2