3-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]pyridin-2-ol

• ChemBase ID: 329961
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: N1(C(=O)c2c(nccc2)O)CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: Oc1ncccc1C(=O)N1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H14N4O2/c21-15-11(4-3-7-17-15)16(22)20-8-10(9-20)14-18-12-5-1-2-6-13(12)19-14/h1-7,10H,8-9H2,(H,17,21)(H,18,19)
• InChIKey: MHICUHLRVAOIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]carbonyl}pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.007878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9075468
• LogD (pH = 7.4): 2.0920825
• Log P: 2.0961607
• Molar Refractivity: 80.7047 cm^3
• Polarizability: 31.575846 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.33
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2