2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}benzonitrile

• ChemBase ID: 593558
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(CC(N2CCOCC2)C1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C15H19N3O/c16-9-13-3-1-2-4-14(13)10-17-11-15(12-17)18-5-7-19-8-6-18/h1-4,15H,5-8,10-12H2
• InChIKey: VTNIWEKMZNYOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}benzonitrile
• Synonyms: 2-[(3-morpholin-4-ylazetidin-1-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2950282
• LogD (pH = 7.4): 1.3902622
• Log P: 1.4591249
• Molar Refractivity: 75.1171 cm^3
• Polarizability: 29.177557 Å^3
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.37
• LOG S: -0.02
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 3