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

• ChemBase编号: 746011
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(CN(Cc2cn(c(c2)C#N)CC)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1cc(n(c1)CC)C#N
• InChI: InChI=1S/C21H28N4O/c1-5-24-15-17(12-19(24)13-22)14-23-10-11-25(21(2,3)16-23)18-6-8-20(26-4)9-7-18/h6-9,12,15H,5,10-11,14,16H2,1-4H3
• InChIKey: RNVGKCOMTCOKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(4-methoxyphenyl)-3,3-dimethyl-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): 1.1973361
• LogD (pH = 7.4): 2.9569788
• Log P: 3.6288283
• 摩尔折射率: 106.6727 cm^3
• 极化性: 40.415604 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: 3.22
• LOG S: -3.78
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 5