1-(cyclopentylcarbamoyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 849530
• Molecular Formular: C18H23FN2O4
• Molecular Mass: 350.3846232
• Monoisotopic Mass: 350.16418545
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1)NC1CCCC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c19-13-4-3-7-15(12-13)25-18(16(22)23)8-10-21(11-9-18)17(24)20-14-5-1-2-6-14/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,20,24)(H,22,23)
• InChIKey: WSWXKJQSUUYKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopentylcarbamoyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclopentylcarbamoyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(cyclopentylamino)carbonyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6252716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2919202
• LogD (pH = 7.4): -1.1711304
• Log P: 2.1629398
• Molar Refractivity: 88.5709 cm^3
• Polarizability: 34.268253 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: 3.05
• LOG S: -4.36
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4