6-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase ID: 635887
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N4O2/c22-17(23)15-7-3-4-12(18-15)10-21-8-11(9-21)16-19-13-5-1-2-6-14(13)20-16/h1-7,11H,8-10H2,(H,19,20)(H,22,23)
• InChIKey: VATCSNFXOFHRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid
• Synonyms: 6-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.301417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5469721
• LogD (pH = 7.4): -1.0214164
• Log P: -0.50790495
• Molar Refractivity: 84.4432 cm^3
• Polarizability: 33.749905 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -1.89
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4