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

• ChemBase编号: 795432
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-2-24-17-18(14-19(24)15-21)16-23-10-8-22(9-11-23)12-13-25-20-6-4-3-5-7-20/h3-7,14,17H,2,8-13,16H2,1H3
• InChIKey: NECPARBOCZWLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5247674
• LogD (pH = 7.4): 2.2647705
• Log P: 2.8422773
• 摩尔折射率: 101.2062 cm^3
• 极化性: 38.96697 Å^3
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.48
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 7