4-(4-fluorophenoxy)-1-(oxolane-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 709496
• Molecular Formular: C17H20FNO5
• Molecular Mass: 337.3428032
• Monoisotopic Mass: 337.13255097
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(F)cc1)C1COCC1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)C1COCC1)C(=O)O
• InChI: InChI=1S/C17H20FNO5/c18-13-1-3-14(4-2-13)24-17(16(21)22)6-8-19(9-7-17)15(20)12-5-10-23-11-12/h1-4,12H,5-11H2,(H,21,22)
• InChIKey: GHGYNBYXZAYZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)-1-(oxolane-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-fluorophenoxy)-1-(oxolane-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-fluorophenoxy)-1-(tetrahydrofuran-3-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.631409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81460696
• LogD (pH = 7.4): -2.281371
• Log P: 1.050452
• Molar Refractivity: 82.58 cm^3
• Polarizability: 32.027676 Å^3
• Polar Surface Area: 76.07 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: 1.28
• LOG S: -2.75
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4