4-({4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 439388
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N4O/c1-4-24-14-19(10-20(24)11-22)12-23-5-6-25(21(26)15-23)13-18-8-16(2)7-17(3)9-18/h7-10,14H,4-6,12-13,15H2,1-3H3
• InChIKey: FGNLIUDIFTZSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6448693
• LogD (pH = 7.4): 3.0409615
• Log P: 3.0492918
• 摩尔折射率: 105.0301 cm^3
• 极化性: 39.647694 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.22
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 5