4-(3-fluorophenoxy)-1-(3-fluoropyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 397639
• Molecular Formular: C17H16F2N2O3
• Molecular Mass: 334.3173464
• Monoisotopic Mass: 334.11289882
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(c2c(F)cncc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ccncc1F)C(=O)O
• InChI: InChI=1S/C17H16F2N2O3/c18-12-2-1-3-13(10-12)24-17(16(22)23)5-8-21(9-6-17)15-4-7-20-11-14(15)19/h1-4,7,10-11H,5-6,8-9H2,(H,22,23)
• InChIKey: VXQQZNMFEXYQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3894098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2478131
• LogD (pH = 7.4): 0.2552039
• Log P: 1.288889
• Molar Refractivity: 82.8711 cm^3
• Polarizability: 31.139326 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: 2.74
• LOG S: -3.58
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4