4-(5-acetylthiophene-2-carbonyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 527022
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: N1(C(=O)CN(C(=O)c2sc(cc2)C(=O)C)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1ccc(s1)C(=O)C)c1ccccc1C
• InChI: InChI=1S/C19H20N2O3S/c1-12-6-4-5-7-15(12)21-10-13(2)20(11-18(21)23)19(24)17-9-8-16(25-17)14(3)22/h4-9,13H,10-11H2,1-3H3
• InChIKey: YECCIXIYUQYVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophene-2-carbonyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-acetylthiophene-2-carbonyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(5-acetyl-2-thienyl)carbonyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.133716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4090292
• LogD (pH = 7.4): 2.4090292
• Log P: 2.4090292
• 摩尔折射率: 96.9754 cm^3
• 极化性: 36.645287 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3