4-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 638287
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C21H28N4O/c1-16-17(12-19(13-22)23(16)4)14-24-10-11-25(21(2,3)15-24)18-6-8-20(26-5)9-7-18/h6-9,12H,10-11,14-15H2,1-5H3
• InChIKey: XEHYIFDTCYMYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(4-methoxyphenyl)-3,3-dimethyl-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): 0.7761994
• LogD (pH = 7.4): 2.5491068
• Log P: 3.4715817
• 摩尔折射率: 107.0738 cm^3
• 极化性: 40.33675 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: 3.15
• LOG S: -3.72
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 4