5-[(4-methylphenyl)methyl]-5-{3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 489294
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: C(=O)(N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)CC1)c1sccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)C(=O)c1cccs1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O3S/c1-18-4-6-19(7-5-18)17-24(10-8-21(28)25-24)11-9-22(29)26-12-14-27(15-13-26)23(30)20-3-2-16-31-20/h2-7,16H,8-15,17H2,1H3,(H,25,28)
• InChIKey: RUWWZAKFIJHVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylphenyl)methyl]-5-{3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-methylphenyl)methyl]-5-{3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(4-methylbenzyl)-5-{3-oxo-3-[4-(2-thienylcarbonyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.237141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4156184
• LogD (pH = 7.4): 2.4156187
• Log P: 2.4156187
• 摩尔折射率: 121.2628 cm^3
• 极化性: 46.26646 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.43
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6