6-[3-(pyridin-3-yl)azetidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 765182
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: N1(c2ncc(C#N)cc2)CC(C1)c1cnccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C14H12N4/c15-6-11-3-4-14(17-7-11)18-9-13(10-18)12-2-1-5-16-8-12/h1-5,7-8,13H,9-10H2
• InChIKey: JNHXMAAJNAIMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(pyridin-3-yl)azetidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[3-(pyridin-3-yl)azetidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-[3-(3-pyridinyl)-1-azetidinyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3900642
• LogD (pH = 7.4): 1.594469
• Log P: 1.5980608
• Molar Refractivity: 69.6157 cm^3
• Polarizability: 25.81134 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.2
• LOG S: -0.91
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 2