2-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)acetic acid

• ChemBase ID: 740885
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2ccc(CC(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H20FN3O2/c21-15-7-8-16-17(11-15)23-20(22-16)18-2-1-9-24(18)12-14-5-3-13(4-6-14)10-19(25)26/h3-8,11,18H,1-2,9-10,12H2,(H,22,23)(H,25,26)
• InChIKey: KDVTXFVELCEZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)acetic acid
• IUPAC Traditional name: (4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)acetic acid
• Synonyms: (4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}phenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.94175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7287696
• LogD (pH = 7.4): 0.51336634
• Log P: 0.72640973
• Molar Refractivity: 96.2611 cm^3
• Polarizability: 38.077023 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -6.09
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5