1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}azetidin-3-ol

• ChemBase ID: 865932
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: N1(CC(C1)O)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: OC1CN(C1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C16H18N2O2/c19-15-10-18(11-15)9-13-4-6-16(7-5-13)20-12-14-3-1-2-8-17-14/h1-8,15,19H,9-12H2
• InChIKey: VCGKENPOGYRNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}azetidin-3-ol
• IUPAC Traditional name: 1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}azetidin-3-ol
• Synonyms: 1-[4-(pyridin-2-ylmethoxy)benzyl]azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4962689
• LogD (pH = 7.4): 1.4918936
• Log P: 1.543384
• Molar Refractivity: 76.9909 cm^3
• Polarizability: 30.317804 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: 0.32
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5