2-[3-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase ID: 506504
• Molecular Formular: C22H26FNO3
• Molecular Mass: 371.4451432
• Monoisotopic Mass: 371.18967192
• SMILES: N1(Cc2cc(OCC(=O)O)ccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H26FNO3/c23-20-10-8-17(9-11-20)6-7-18-4-2-12-24(14-18)15-19-3-1-5-21(13-19)27-16-22(25)26/h1,3,5,8-11,13,18H,2,4,6-7,12,14-16H2,(H,25,26)
• InChIKey: BUTSQIOCRDTPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 3-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxyacetic acid
• Synonyms: [3-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3918638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8825697
• LogD (pH = 7.4): 1.8797643
• Log P: 1.884326
• Molar Refractivity: 103.2755 cm^3
• Polarizability: 39.896458 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