4-(3-fluorophenoxy)-1-(quinolin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 632173
• Molecular Formular: C21H19FN2O3
• Molecular Mass: 366.3855632
• Monoisotopic Mass: 366.1379707
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)ccc2c1cccc2
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ccc2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C21H19FN2O3/c22-16-5-3-6-17(14-16)27-21(20(25)26)10-12-24(13-11-21)19-9-8-15-4-1-2-7-18(15)23-19/h1-9,14H,10-13H2,(H,25,26)
• InChIKey: ZSADFYPCBBSUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenoxy)-1-(quinolin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-fluorophenoxy)-1-(quinolin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-fluorophenoxy)-1-quinolin-2-ylpiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6631212
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.361549
• LogD (pH = 7.4): 1.1573392
• Log P: 2.4739528
• Molar Refractivity: 99.0464 cm^3
• Polarizability: 38.828484 Å^3
• Polar Surface Area: 62.66 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: 2.67
• LOG S: -3.76
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4