2-[4-(2-fluorophenoxy)piperidin-1-yl]acetic acid

• ChemBase ID: 865308
• Molecular Formular: C13H16FNO3
• Molecular Mass: 253.2694432
• Monoisotopic Mass: 253.1114216
• SMILES: N1(CC(=O)O)CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C13H16FNO3/c14-11-3-1-2-4-12(11)18-10-5-7-15(8-6-10)9-13(16)17/h1-4,10H,5-9H2,(H,16,17)
• InChIKey: RGICZNHHORLQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-fluorophenoxy)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(2-fluorophenoxy)piperidin-1-yl]acetic acid
• Synonyms: [4-(2-fluorophenoxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0917001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2665883
• LogD (pH = 7.4): -1.2757325
• Log P: -1.2665378
• Molar Refractivity: 64.2733 cm^3
• Polarizability: 24.924578 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -4.95
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4