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

• ChemBase ID: 602027
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(N2CC(C(=O)O)(CCOc3ccccc3)CCC2)c2c(occ2)ccn1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1nccc2c1cco2)CCOc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c24-20(25)21(10-14-26-16-5-2-1-3-6-16)9-4-12-23(15-21)19-17-8-13-27-18(17)7-11-22-19/h1-3,5-8,11,13H,4,9-10,12,14-15H2,(H,24,25)
• InChIKey: GSJMQZYSTGBRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5490456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.616739
• LogD (pH = 7.4): 1.0744743
• Log P: 2.746872
• Molar Refractivity: 101.0028 cm^3
• Polarizability: 39.735825 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -4.46
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6