1-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 710043
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4/c1-3-24-16-19(12-20(24)13-21)15-23-9-7-22(8-10-23)14-18-6-4-5-17(2)11-18/h4-6,11-12,16H,3,7-10,14-15H2,1-2H3
• InChIKey: KQNLIOFUUMHDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]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): 0.77877456
• LogD (pH = 7.4): 2.5530405
• Log P: 3.4361222
• 摩尔折射率: 100.3078 cm^3
• 极化性: 38.232323 Å^3
• 极化表面积: 35.2 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: 1.99
• LOG S: -2.51
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5