2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase ID: 443482
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2ncc(c(c2)O)OC)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H19FN4O2/c1-25-17-9-20-12(8-16(17)24)10-23-6-2-3-15(23)18-21-13-5-4-11(19)7-14(13)22-18/h4-5,7-9,15H,2-3,6,10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: GCTPAIDLOBSNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC Traditional name: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-5-methoxypyridin-4-ol
• Synonyms: 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-5-methoxy-4-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.375639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8973665
• LogD (pH = 7.4): 2.1549947
• Log P: 2.1615589
• Molar Refractivity: 90.7185 cm^3
• Polarizability: 36.118553 Å^3
• Polar Surface Area: 74.27 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: -0.04
• LOG S: -0.65
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4