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

• ChemBase编号: 862650
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C20H26N4O/c1-15-13-24(19-7-5-6-8-20(19)25-4)10-9-23(15)14-17-11-18(12-21)22(3)16(17)2/h5-8,11,15H,9-10,13-14H2,1-4H3
• InChIKey: LYAWQQOLLNTFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}-1,5-dimethyl-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): 1.056044
• LogD (pH = 7.4): 2.746923
• Log P: 3.191005
• 摩尔折射率: 102.4356 cm^3
• 极化性: 38.49542 Å^3
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.33
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 4