4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 524136
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N2CC(=O)N(c3c(C)cccc3)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-4-15-14(3)24-12-16(15)19(23)20-9-10-21(18(22)11-20)17-8-6-5-7-13(17)2/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: ITDUYAYILLNGKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.7737787
• 摩尔折射率: 97.2841 cm^3
• 极化性: 36.383266 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.2902
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7737787
• LogD (pH = 7.4): 3.7737787

Provided by Chembridge

• Log P: 3.19
• LOG S: -4.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0