1,5-dimethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 817077
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4/c1-16-5-4-6-18(11-16)14-23-7-9-24(10-8-23)15-19-12-20(13-21)22(3)17(19)2/h4-6,11-12H,7-10,14-15H2,1-3H3
• InChIKey: YNQMXAKKONIUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.45

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56919235
• LogD (pH = 7.4): 2.3419113
• Log P: 3.2788756
• 摩尔折射率: 100.7089 cm^3
• 极化性: 38.152184 Å^3
• 极化表面积: 35.2 Å^2