3-[1-(2-phenoxyacetyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 434592
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: N1(C(=O)COc2ccccc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)COc1ccccc1
• InChI: InChI=1S/C20H21NO4/c22-19(14-25-18-9-2-1-3-10-18)21-11-5-8-17(13-21)15-6-4-7-16(12-15)20(23)24/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,23,24)
• InChIKey: IZYDISRGELTNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-phenoxyacetyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-phenoxyacetyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(phenoxyacetyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.470496
• LogD (pH = 7.4): -0.19441289
• Log P: 2.9406931
• Molar Refractivity: 94.1862 cm^3
• Polarizability: 36.294796 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.5
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5