2-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 830835
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C17H21N3O/c18-12-14-4-1-2-5-15(14)13-19-10-7-16(8-11-19)20-9-3-6-17(20)21/h1-2,4-5,16H,3,6-11,13H2
• InChIKey: WUIUZRGPIZZCCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49974322
• LogD (pH = 7.4): 1.0185663
• Log P: 1.2514422
• 摩尔折射率: 82.9399 cm^3
• 极化性: 31.848167 Å^3
• 极化表面积: 47.34 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: 1.06
• LOG S: -2.44
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3