1-(3,5-dimethylphenyl)-4-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetyl}piperazin-2-one

• ChemBase编号: 474638
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CN(C(=O)CC2N(C(C)C)CCNC2=O)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)C(C)C
• InChI: InChI=1S/C21H30N4O3/c1-14(2)24-6-5-22-21(28)18(24)12-19(26)23-7-8-25(20(27)13-23)17-10-15(3)9-16(4)11-17/h9-11,14,18H,5-8,12-13H2,1-4H3,(H,22,28)
• InChIKey: PZCZSYLYRMXNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[2-(1-isopropyl-3-oxopiperazin-2-yl)acetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(1-isopropyl-3-oxo-2-piperazinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.978525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.627161
• LogD (pH = 7.4): 0.7391527
• Log P: 0.8857752
• 摩尔折射率: 107.7261 cm^3
• 极化性: 41.49208 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -2.51
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3