4-[(4-methylphenyl)methyl]-3-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)piperazin-2-one

• ChemBase编号: 546660
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)CN1CCCC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H34N4O3/c1-18-4-6-19(7-5-18)16-27-14-10-25-24(31)21(27)15-23(30)26-12-8-20(9-13-26)17-28-11-2-3-22(28)29/h4-7,20-21H,2-3,8-17H2,1H3,(H,25,31)
• InChIKey: OXISXMRUMCRUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-3-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-3-(2-oxo-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)piperazin-2-one
• 别名: 4-(4-methylbenzyl)-3-(2-oxo-2-{4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}ethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.361112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4137457
• LogD (pH = 7.4): 0.60414094
• Log P: 0.6599218
• 摩尔折射率: 120.0569 cm^3
• 极化性: 46.369495 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.09
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6