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

• ChemBase编号: 681693
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)C(=O)N1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C24H34N4O3/c1-18-6-2-3-7-20(18)17-28-15-10-25-23(30)21(28)16-22(29)26-13-8-19(9-14-26)24(31)27-11-4-5-12-27/h2-3,6-7,19,21H,4-5,8-17H2,1H3,(H,25,30)
• InChIKey: QMPBQXABCJGAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1883955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47970322
• LogD (pH = 7.4): 0.7408195
• Log P: 0.83793527
• 摩尔折射率: 120.1598 cm^3
• 极化性: 46.369755 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.11
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5