3-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyridine

• ChemBase ID: 317399
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1cccnc1
• InChI: InChI=1S/C16H18N2O/c1-13-4-2-6-15(8-13)19-16-11-18(12-16)10-14-5-3-7-17-9-14/h2-9,16H,10-12H2,1H3
• InChIKey: DQBFAOQWTCZRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8725257
• LogD (pH = 7.4): 2.7088993
• Log P: 2.7426832
• Molar Refractivity: 75.7384 cm^3
• Polarizability: 29.644342 Å^3
• Polar Surface Area: 25.36 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: 2.07
• LOG S: -0.51
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4