2-(1-{[3-(pyridin-2-yl)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase ID: 515572
• Molecular Formular: C20H19N3
• Molecular Mass: 301.38496
• Monoisotopic Mass: 301.15789762
• SMILES: N1(CC(C1)c1ncccc1)Cc1cc(c2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)C1CN(C1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N3/c1-3-10-21-19(8-1)17-7-5-6-16(12-17)13-23-14-18(15-23)20-9-2-4-11-22-20/h1-12,18H,13-15H2
• InChIKey: QAYRFWZJTISENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(pyridin-2-yl)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 2-(1-{[3-(pyridin-2-yl)phenyl]methyl}azetidin-3-yl)pyridine
• Synonyms: 2-(3-{[3-(2-pyridinyl)-1-azetidinyl]methyl}phenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76901925
• LogD (pH = 7.4): 2.5637753
• Log P: 3.3361235
• Molar Refractivity: 91.9288 cm^3
• Polarizability: 37.278225 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -0.96
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4