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

• ChemBase编号: 458186
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(cn(c(c1)C#N)C)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H24N4O/c1-15-6-16(2)8-17(7-15)13-24-5-4-23(14-20(24)25)12-18-9-19(10-21)22(3)11-18/h6-9,11H,4-5,12-14H2,1-3H3
• InChIKey: HHZVUGPEJBNEFE-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-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]methyl}-1-methyl-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): 2.250224
• LogD (pH = 7.4): 2.682915
• Log P: 2.692484
• 摩尔折射率: 100.2815 cm^3
• 极化性: 37.804672 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 4