3-{1-[2-(4-acetylphenoxy)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 387770
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H23NO5/c1-15(24)16-7-9-20(10-8-16)28-14-21(25)23-11-3-6-19(13-23)17-4-2-5-18(12-17)22(26)27/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3,(H,26,27)
• InChIKey: AOUKRKOLEKKKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4-acetylphenoxy)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(4-acetylphenoxy)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(4-acetylphenoxy)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0281435
• LogD (pH = 7.4): -0.63676536
• Log P: 2.4983408
• Molar Refractivity: 104.589 cm^3
• Polarizability: 40.04057 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.48
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6