2-[3-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase ID: 545613
• Molecular Formular: C22H26FNO3
• Molecular Mass: 371.4451432
• Monoisotopic Mass: 371.18967192
• SMILES: N1(Cc2cc(OCC(=O)O)ccc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H26FNO3/c23-21-9-2-1-7-19(21)11-10-17-6-4-12-24(14-17)15-18-5-3-8-20(13-18)27-16-22(25)26/h1-3,5,7-9,13,17H,4,6,10-12,14-16H2,(H,25,26)
• InChIKey: MPBGUELMFNHDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 3-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxyacetic acid
• Synonyms: [3-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3919342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8826671
• LogD (pH = 7.4): 1.8780184
• Log P: 1.884372
• Molar Refractivity: 103.2755 cm^3
• Polarizability: 39.8982 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.4
• LOG S: -7.74
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8