1-[(4-methylphenyl)methyl]-4-{2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetyl}piperazin-2-one

• ChemBase编号: 589482
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)C1N(CC(C)C)CCNC1=O
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)13-24-9-8-23-22(29)19(24)12-20(27)26-11-10-25(21(28)15-26)14-18-6-4-17(3)5-7-18/h4-7,16,19H,8-15H2,1-3H3,(H,23,29)
• InChIKey: AZAAJXYJOGPWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetyl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetyl}piperazin-2-one
• 别名: 4-[(1-isobutyl-3-oxo-2-piperazinyl)acetyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.196539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94702554
• LogD (pH = 7.4): 0.6280632
• Log P: 0.9097887
• 摩尔折射率: 112.0967 cm^3
• 极化性: 43.416008 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: 3.8
• LOG S: -0.25
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5