4-(4-fluorophenoxy)-1-(3-methylfuran-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 843318
• Molecular Formular: C18H18FNO5
• Molecular Mass: 347.3376232
• Monoisotopic Mass: 347.1169009
• SMILES: C(=O)(c1c(cco1)C)N1CCC(C(=O)O)(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)c1occc1C)C(=O)O
• InChI: InChI=1S/C18H18FNO5/c1-12-6-11-24-15(12)16(21)20-9-7-18(8-10-20,17(22)23)25-14-4-2-13(19)3-5-14/h2-6,11H,7-10H2,1H3,(H,22,23)
• InChIKey: GGNGWEYWDRJNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)-1-(3-methylfuran-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-fluorophenoxy)-1-(3-methylfuran-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-fluorophenoxy)-1-(3-methyl-2-furoyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.882708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.723583
• LogD (pH = 7.4): -0.87648934
• Log P: 2.34595
• Molar Refractivity: 86.6869 cm^3
• Polarizability: 32.715374 Å^3
• Polar Surface Area: 79.98 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: 2.65
• LOG S: -4.0
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4