2-{4-[2-(3-methyl-2-oxopyrrolidin-1-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 694817
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)C(CC1)C)CC(=O)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)CN1CCC(C1=O)C
• InChI: InChI=1S/C18H22N4O2/c1-14-6-7-22(18(14)24)13-17(23)21-10-8-20(9-11-21)16-5-3-2-4-15(16)12-19/h2-5,14H,6-11,13H2,1H3
• InChIKey: MJFVQGRNAQTARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-methyl-2-oxopyrrolidin-1-yl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(3-methyl-2-oxopyrrolidin-1-yl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 2-{4-[(3-methyl-2-oxopyrrolidin-1-yl)acetyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 19.453014
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8997786
• LogD (pH = 7.4): 0.8997818
• Log P: 0.8997818
• 摩尔折射率: 91.6995 cm^3
• 极化性: 34.529434 Å^3
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.34
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 3