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

• ChemBase ID: 830835
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.49974322
• LogD (pH = 7.4): 1.0185663
• Log P: 1.2514422
• Molar Refractivity: 82.9399 cm^3
• Polarizability: 31.848167 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.06
• LOG S: -2.44
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3