2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 456237
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(Cc2c(C(=O)O)cccc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H25NO3/c23-19-12-9-16(10-13-19)8-11-18-6-3-4-14-22(18)15-17-5-1-2-7-20(17)21(24)25/h1-2,5,7,9-10,12-13,18,23H,3-4,6,8,11,14-15H2,(H,24,25)
• InChIKey: SNYSYTUGGRUQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1933236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9039979
• LogD (pH = 7.4): 1.9042337
• Log P: 1.9051685
• Molar Refractivity: 99.6186 cm^3
• Polarizability: 38.300686 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -2.92
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6