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

• ChemBase编号: 374620
• 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(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C17H21N3O/c18-12-14-3-1-4-15(11-14)13-19-9-6-16(7-10-19)20-8-2-5-17(20)21/h1,3-4,11,16H,2,5-10,13H2
• InChIKey: RMLDUUOERBRYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[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): -1.154031
• LogD (pH = 7.4): 0.60181767
• Log P: 1.2514422
• 摩尔折射率: 82.9399 cm^3
• 极化性: 31.847841 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