4-[1-(3-ethoxybenzoyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 837277
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)c2cc(OCC)ccc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H23NO4/c1-2-26-19-7-3-5-17(13-19)20(23)22-12-4-6-18(14-22)15-8-10-16(11-9-15)21(24)25/h3,5,7-11,13,18H,2,4,6,12,14H2,1H3,(H,24,25)
• InChIKey: TVVCTCOXBXSLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-ethoxybenzoyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(3-ethoxybenzoyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(3-ethoxybenzoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -5.0
• Polar Surface Area: 66.84 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.067261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0320754
• LogD (pH = 7.4): 0.35786915
• Log P: 3.4771008
• Molar Refractivity: 100.1064 cm^3
• Polarizability: 37.916744 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5