4-(3-fluorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 679534
• Molecular Formular: C18H20FNO5
• Molecular Mass: 349.3535032
• Monoisotopic Mass: 349.13255097
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C18H20FNO5/c19-13-2-1-3-14(10-13)25-18(17(22)23)6-8-20(9-7-18)11-15-4-5-16(12-21)24-15/h1-5,10,21H,6-9,11-12H2,(H,22,23)
• InChIKey: VAPCYVANVVIXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-fluorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• Synonyms: 4-(3-fluorophenoxy)-1-{[5-(hydroxymethyl)-2-furyl]methyl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4092286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0962452
• LogD (pH = 7.4): -1.1804026
• Log P: -1.0970057
• Molar Refractivity: 88.01 cm^3
• Polarizability: 33.88268 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -5.09
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6