4-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 830330
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(CN(Cc2cn(c(c2)C#N)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)Cc1cn(c(c1)C#N)C
• InChI: InChI=1S/C20H26N4O/c1-20(2)15-23(14-16-11-17(12-21)22(3)13-16)9-10-24(20)18-7-5-6-8-19(18)25-4/h5-8,11,13H,9-10,14-15H2,1-4H3
• InChIKey: RVIXQZPSPHMRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]methyl}-1-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): 0.99593824
• LogD (pH = 7.4): 2.7265174
• Log P: 3.2720203
• 摩尔折射率: 101.9241 cm^3
• 极化性: 38.5741 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: 2.9
• LOG S: -3.4
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 4