3-[(2-fluorophenyl)methyl]-1-{furo[3,2-c]pyridin-4-yl}piperidine-3-carboxylic acid

• ChemBase ID: 485724
• Molecular Formular: C20H19FN2O3
• Molecular Mass: 354.3748632
• Monoisotopic Mass: 354.1379707
• SMILES: C1(CN(c2c3c(occ3)ccn2)CCC1)(C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1nccc2c1cco2)Cc1ccccc1F
• InChI: InChI=1S/C20H19FN2O3/c21-16-5-2-1-4-14(16)12-20(19(24)25)8-3-10-23(13-20)18-15-7-11-26-17(15)6-9-22-18/h1-2,4-7,9,11H,3,8,10,12-13H2,(H,24,25)
• InChIKey: JYPUKUQTYHXBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methyl]-1-{furo[3,2-c]pyridin-4-yl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(2-fluorophenyl)methyl]-1-{furo[3,2-c]pyridin-4-yl}piperidine-3-carboxylic acid
• Synonyms: 3-(2-fluorobenzyl)-1-furo[3,2-c]pyridin-4-ylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6038976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.046234
• LogD (pH = 7.4): 1.5043063
• Log P: 3.164809
• Molar Refractivity: 95.1256 cm^3
• Polarizability: 36.88026 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -4.39
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4