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

• ChemBase编号: 563809
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(CC1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N4/c1-17-20(14-22(15-23)24(17)2)16-25-9-11-26(12-10-25)21-8-7-18-5-3-4-6-19(18)13-21/h3-8,13-14H,9-12,16H2,1-2H3
• InChIKey: DGPCYOBCJWSJRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.4162145
• Log P: 3.921578
• 摩尔折射率: 108.0038 cm^3
• 极化性: 41.70983 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6992604

Provided by Chembridge

• Log P: 3.54
• LOG S: -3.99
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0