6-[3-(3-methoxyphenoxy)azetidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 693012
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: N1(c2nc(C(=O)O)ccc2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C16H16N2O4/c1-21-11-4-2-5-12(8-11)22-13-9-18(10-13)15-7-3-6-14(17-15)16(19)20/h2-8,13H,9-10H2,1H3,(H,19,20)
• InChIKey: HABMDBYWOQXVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-methoxyphenoxy)azetidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(3-methoxyphenoxy)azetidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[3-(3-methoxyphenoxy)-1-azetidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7264714
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8456521
• LogD (pH = 7.4): 0.26342022
• Log P: 0.86297995
• Molar Refractivity: 80.244 cm^3
• Polarizability: 30.51966 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.42
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5