2-[(1-benzylpiperidin-4-yl)(hydroxy)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 176779
• Molecular Formular: C30H40N2O4
• Molecular Mass: 492.6496
• Monoisotopic Mass: 492.29880777
• SMILES: c1c(c(cc2c1C(=O)C(C2)(C(C1CCN(CC1)Cc1ccccc1)O)CC1CCNCC1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CC(C2=O)(CC1CCNCC1)C(C1CCN(CC1)Cc1ccccc1)O
• InChI: InChI=1S/C30H40N2O4/c1-35-26-16-24-19-30(18-21-8-12-31-13-9-21,29(34)25(24)17-27(26)36-2)28(33)23-10-14-32(15-11-23)20-22-6-4-3-5-7-22/h3-7,16-17,21,23,28,31,33H,8-15,18-20H2,1-2H3
• InChIKey: ZXDPWBKVSOSHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpiperidin-4-yl)(hydroxy)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)(hydroxy)methyl]-5,6-dimethoxy-2-(piperidin-4-ylmethyl)-3H-inden-1-one
• Synonyms: 2,3-Dihydro-2-[hydroxyl-1-phenylmethyl)-4-piperidinyl]methyl]-5,6-dimethoxy-2-(piperidinylmethyl)-1H-inden-1-one; 2-(Piperidinylmethyl) Hydroxy Donepezil

Database IDs

• PubChem SID: 164232689
• PubChem CID: 71751691

CALCULATED PROPERTIES

• Acid pKa: 14.288484
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1221564
• LogD (pH = 7.4): 0.17065963
• Log P: 3.6473022
• Molar Refractivity: 143.035 cm^3
• Polarizability: 55.961334 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P482350

Donepezil (D531750) impurity.