6-[3-(pyridin-4-yl)azetidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 321320
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: N1(c2ncc(C(=O)O)cc2)CC(C1)c1ccncc1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C14H13N3O2/c18-14(19)11-1-2-13(16-7-11)17-8-12(9-17)10-3-5-15-6-4-10/h1-7,12H,8-9H2,(H,18,19)
• InChIKey: KTADYHXKTGPHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(pyridin-4-yl)azetidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[3-(pyridin-4-yl)azetidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[3-(4-pyridinyl)-1-azetidinyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9778079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41144067
• LogD (pH = 7.4): -1.1989175
• Log P: -0.3931557
• Molar Refractivity: 71.1503 cm^3
• Polarizability: 26.320673 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -0.38
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3