4-[(2,2-diphenyl-2-propoxyacetyl)oxy]-1-methylpiperidin-1-ium-1-olate hydrochloride

• ChemBase ID: 177008
• Molecular Formular: C23H30ClNO4
• Molecular Mass: 419.9416
• Monoisotopic Mass: 419.18633613
• SMILES: CCCOC(C(=O)OC1CC[N+](CC1)(C)[O-])(c1ccccc1)c1ccccc1.Cl
• Canonical SMILES: CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CC[N+](CC1)([O-])C.Cl
• InChI: InChI=1S/C23H29NO4.ClH/c1-3-18-27-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)28-21-14-16-24(2,26)17-15-21;/h4-13,21H,3,14-18H2,1-2H3;1H
• InChIKey: AQIMDNRULRIUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2-diphenyl-2-propoxyacetyl)oxy]-1-methylpiperidin-1-ium-1-olate hydrochloride
• IUPAC Traditional name: 4-[(2,2-diphenyl-2-propoxyacetyl)oxy]-1-methylpiperidin-1-ium-1-olate hydrochloride
• Synonyms: α-Phenyl-α-propoxybenzeneacetic Acid 1-Methyl-1-oxido-4-piperidinyl Ester Hydrochloride; α-Phenyl-α-propoxybenzeneacetic Acid 1-Methyl-4-piperidinyl Ester N-Oxide; Propiverine N-Oxide Hydrochloride (cis/trans mixture)

Database IDs

• CAS Number: 1329509-71-8
• PubChem SID: 164232918
• PubChem CID: 71751822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1275568
• LogD (pH = 7.4): 3.128319
• Log P: 3.128329
• Molar Refractivity: 109.771 cm^3
• Polarizability: 42.549355 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 106-108°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P828030

Propiverine N-Oxide is a metabolite of Propiverine (P828000), which is used in treatment of urinary incontinence.

REFERENCES

• Wuest, M., et al.: Br. J. Pharmacol., 145, 608 (2005)
• Madersbacher, H., et al.: Expert. Opin. Pharmacother., 7, 1373 (2005)
• Stohrer, M., t al.: Eur. Urol., 51, 235 (2005)