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

• ChemBase编号: 596563
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: N1(C(=O)c2cc(sc2)C(=O)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H20N2O3S/c1-12-4-6-16(7-5-12)21-9-13(2)20(10-18(21)23)19(24)15-8-17(14(3)22)25-11-15/h4-8,11,13H,9-10H2,1-3H3
• InChIKey: QLLZQMFEKDZWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophene-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-acetylthiophene-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(5-acetyl-3-thienyl)carbonyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.159024
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2765899
• LogD (pH = 7.4): 2.2765899
• Log P: 2.2765899
• 摩尔折射率: 97.1913 cm^3
• 极化性: 36.638844 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: 1.86
• LOG S: -3.39
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3