4-(2-methylfuran-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 854437
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(occ1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccoc1C
• InChI: InChI=1S/C17H18N2O3/c1-12-3-5-14(6-4-12)19-9-8-18(11-16(19)20)17(21)15-7-10-22-13(15)2/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: VDDBWEFBBNAWIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29491
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7292928
• LogD (pH = 7.4): 1.7292928
• Log P: 1.7292928
• 摩尔折射率: 83.1429 cm^3
• 极化性: 31.00575 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.98
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2