3,5-dichloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}pyridine

• ChemBase ID: 795517
• Molecular Formular: C16H16Cl2N2O2
• Molecular Mass: 339.21644
• Monoisotopic Mass: 338.05888312
• SMILES: c1(CN2CC(Oc3c(OC)cccc3)C2)c(Cl)cncc1Cl
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H16Cl2N2O2/c1-21-15-4-2-3-5-16(15)22-11-8-20(9-11)10-12-13(17)6-19-7-14(12)18/h2-7,11H,8-10H2,1H3
• InChIKey: VPKSCPUWVZQGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3,5-dichloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}pyridine
• Synonyms: 3,5-dichloro-4-{[3-(2-methoxyphenoxy)-1-azetidinyl]methyl}pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.34
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.13

JChem

• Molar Refractivity: 86.77 cm^3
• Polarizability: 34.184765 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.203308
• LogD (pH = 7.4): 3.27863
• Log P: 3.27968