4-{4-[2-(2-methyl-5-oxopyrrolidin-1-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 446381
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(CC(=O)N2CCN(c3ccc(C#N)cc3)CC2)C(=O)CCC1C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)CN1C(C)CCC1=O
• InChI: InChI=1S/C18H22N4O2/c1-14-2-7-17(23)22(14)13-18(24)21-10-8-20(9-11-21)16-5-3-15(12-19)4-6-16/h3-6,14H,2,7-11,13H2,1H3
• InChIKey: QZBPXVBSKHIZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-methyl-5-oxopyrrolidin-1-yl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(2-methyl-5-oxopyrrolidin-1-yl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 4-{4-[(2-methyl-5-oxopyrrolidin-1-yl)acetyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 19.442139
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77336353
• LogD (pH = 7.4): 0.7733705
• Log P: 0.7733706
• 摩尔折射率: 91.5438 cm^3
• 极化性: 34.52729 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: 0.82
• LOG S: -2.54
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 3