4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 629942
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C1(C(=O)N2CCN(c3c(OC)cccc3)CC2)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O3/c1-18-7-9-19(10-8-18)16-27-17-20(15-23(27)28)24(29)26-13-11-25(12-14-26)21-5-3-4-6-22(21)30-2/h3-10,20H,11-17H2,1-2H3
• InChIKey: PBJMBZHVOUZZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 4-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-1-(4-methylbenzyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4813616
• LogD (pH = 7.4): 2.4815884
• Log P: 2.4815912
• 摩尔折射率: 117.5217 cm^3
• 极化性: 44.71815 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5