2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 714383
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C(=O)(C1CN(Cc2c(C(=O)O)cccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H23NO4/c1-26-18-9-4-7-15(12-18)20(23)17-8-5-11-22(14-17)13-16-6-2-3-10-19(16)21(24)25/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,24,25)
• InChIKey: GJUQULVPRJZOTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2254965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6699208
• LogD (pH = 7.4): 0.6407523
• Log P: 0.6703305
• Molar Refractivity: 100.3651 cm^3
• Polarizability: 38.499542 Å^3
• Polar Surface Area: 66.84 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: 3.58
• LOG S: -4.83
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6