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

• ChemBase ID: 693370
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: N1(c2ncc(C(=O)O)cc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C17H18N2O3/c1-11-4-3-5-12(2)16(11)22-14-9-19(10-14)15-7-6-13(8-18-15)17(20)21/h3-8,14H,9-10H2,1-2H3,(H,20,21)
• InChIKey: BFRZMYJWSHJEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.96810865
• Log P: 2.019558
• Molar Refractivity: 84.2352 cm^3
• Polarizability: 31.500343 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.9779174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9591984

供应商提供(Chembridge)

• Log P: 2.78
• LOG S: -3.75
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1