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

• ChemBase编号: 346788
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C(C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)C1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)CC(C)(C)C
• InChI: InChI=1S/C23H34N4O3/c1-17-5-7-18(8-6-17)14-25-11-12-26(15-21(25)29)20(28)13-19-22(30)24-9-10-27(19)16-23(2,3)4/h5-8,19H,9-16H2,1-4H3,(H,24,30)
• InChIKey: PYQWXQVSVFWULE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43633547
• LogD (pH = 7.4): 1.0663072
• Log P: 1.2877896
• 摩尔折射率: 116.4948 cm^3
• 极化性: 45.255066 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: 4.13
• LOG S: -0.25
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6