4-(2H-1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 497796
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O4/c1-13-3-6-16(7-4-13)22-10-14(2)21(11-19(22)23)20(24)15-5-8-17-18(9-15)26-12-25-17/h3-9,14H,10-12H2,1-2H3
• InChIKey: VKPNGFXJYKJSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2H-1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(1,3-benzodioxol-5-ylcarbonyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4292943
• LogD (pH = 7.4): 2.4292943
• Log P: 2.4292943
• 摩尔折射率: 95.6655 cm^3
• 极化性: 36.675163 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2