1-(cyclopentylcarbamoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 597785
• Molecular Formular: C18H23FN2O4
• Molecular Mass: 350.3846232
• Monoisotopic Mass: 350.16418545
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1F)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C18H23FN2O4/c19-14-7-3-4-8-15(14)25-18(16(22)23)9-11-21(12-10-18)17(24)20-13-5-1-2-6-13/h3-4,7-8,13H,1-2,5-6,9-12H2,(H,20,24)(H,22,23)
• InChIKey: RDNNMQCLGFZTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopentylcarbamoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclopentylcarbamoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(cyclopentylamino)carbonyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6331537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29952914
• LogD (pH = 7.4): -1.1682582
• Log P: 2.1629398
• Molar Refractivity: 88.5709 cm^3
• Polarizability: 34.268566 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.27
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4