1-ethyl-4-{[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 318138
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: N1(C(=O)CN(Cc2cn(c(c2)C#N)CC)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: CCn1cc(cc1C#N)CN1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-2-27-17-19(14-21(27)15-25)16-26-12-13-28(24(29)18-26)23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-11,14,17H,2,12-13,16,18H2,1H3
• InChIKey: NVCJKAPPKVPECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 4-{[4-(2-biphenylyl)-3-oxo-1-piperazinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 17.519613
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2050483
• LogD (pH = 7.4): 3.595026
• Log P: 3.6031597
• 摩尔折射率: 115.2489 cm^3
• 极化性: 45.26253 Å^3
• 极化表面积: 52.27 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: 3.46
• LOG S: -5.22
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 5