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

• ChemBase编号: 385706
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cscc1
• InChI: InChI=1S/C17H18N2O2S/c1-12-3-5-15(6-4-12)19-9-13(2)18(10-16(19)20)17(21)14-7-8-22-11-14/h3-8,11,13H,9-10H2,1-2H3
• InChIKey: OIVCQGJCRHCVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-(thiophene-3-carbonyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-(thiophene-3-carbonyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-(3-thienylcarbonyl)-2-piperazinone

理论计算性质

JChem

• 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
• Acid pKa: 14.283317
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.586503
• LogD (pH = 7.4): 2.5865028
• Log P: 2.586503
• 摩尔折射率: 87.0044 cm^3
• 极化性: 32.868885 Å^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.4