4-(2-fluorophenoxy)-1-(pyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 552437
• Molecular Formular: C16H16FN3O3
• Molecular Mass: 317.3149432
• Monoisotopic Mass: 317.11756961
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(c2nccnc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cnccn1)Oc1ccccc1F
• InChI: InChI=1S/C16H16FN3O3/c17-12-3-1-2-4-13(12)23-16(15(21)22)5-9-20(10-6-16)14-11-18-7-8-19-14/h1-4,7-8,11H,5-6,9-10H2,(H,21,22)
• InChIKey: MYYXZQKUJAGOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2944443
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4647043
• LogD (pH = 7.4): -1.6897225
• Log P: 1.5228688
• Molar Refractivity: 80.8113 cm^3
• Polarizability: 30.534689 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -2.65
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4