2-{4-[(1-ethyl-1H-indol-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 502459
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(C(=O)CN(Cc2cc3c(n(cc3)CC)cc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C22H22N4O/c1-2-25-10-9-18-13-17(7-8-20(18)25)15-24-11-12-26(22(27)16-24)21-6-4-3-5-19(21)14-23/h3-10,13H,2,11-12,15-16H2,1H3
• InChIKey: IIEIDWZUADPZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-indol-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[(1-ethylindol-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(1-ethyl-1H-indol-5-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.500364
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.522691
• LogD (pH = 7.4): 3.0418475
• Log P: 3.054811
• 摩尔折射率: 106.5629 cm^3
• 极化性: 41.79213 Å^3
• 极化表面积: 52.27 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: 3.12
• LOG S: -4.74
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 4