2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid

• ChemBase ID: 161934
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: N1(CCC(CC1)CC(=O)Cc1cc(c(cc1C(=O)O)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(CC(=O)CC2CCN(CC2)Cc2ccccc2)c(cc1OC)C(=O)O
• InChI: InChI=1S/C24H29NO5/c1-29-22-14-19(21(24(27)28)15-23(22)30-2)13-20(26)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,27,28)
• InChIKey: YIAUAIMWYFAKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid
• Synonyms: 4,5-Dimethoxy-2-[2-oxo-3-[1-(phenylmethyl)-4-piperidinyl]propyl]benzoic Acid; 2-(3-(1-Benzylpiperidin-4-yl)-2-oxopropyl)-4,5-dimethoxybenzoic Acid(Donepezil Impurity)

Database IDs

• CAS Number: 197010-25-6
• PubChem SID: 162256069
• PubChem CID: 60150268

CALCULATED PROPERTIES

• Acid pKa: 3.929992
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9483958
• LogD (pH = 7.4): 0.9285823
• Log P: 0.9540738
• Molar Refractivity: 116.0133 cm^3
• Polarizability: 44.723362 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 90-93°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B288680

An impurity of Donepezil (D531750).