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

• ChemBase编号: 375517
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cn(c(c2)C#N)CC)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C20H26N4O/c1-4-22-14-17(11-18(22)12-21)15-23-9-10-24(13-16(23)2)19-7-5-6-8-20(19)25-3/h5-8,11,14,16H,4,9-10,13,15H2,1-3H3
• InChIKey: VTJQDNQJAXTJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(2-methoxyphenyl)-2-methyl-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): 1.4977658
• LogD (pH = 7.4): 3.069676
• Log P: 3.3482516
• 摩尔折射率: 102.0345 cm^3
• 极化性: 38.574127 Å^3
• 极化表面积: 44.43 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: 2.89
• LOG S: -3.39
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 5