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

• ChemBase编号: 720619
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)c(c(sc1)C)CC
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C19H22N2O3S/c1-4-16-13(2)25-12-17(16)19(23)20-8-9-21(18(22)11-20)14-6-5-7-15(10-14)24-3/h5-7,10,12H,4,8-9,11H2,1-3H3
• InChIKey: CVHWTMCHLQVOFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286865
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1026862
• LogD (pH = 7.4): 3.1026862
• Log P: 3.1026862
• 摩尔折射率: 98.7061 cm^3
• 极化性: 37.15474 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4