3-(piperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one hydrochloride

• ChemBase ID: 176939
• Molecular Formular: C17H26ClNO2
• Molecular Mass: 311.84684
• Monoisotopic Mass: 311.16520676
• SMILES: C1CCCN(C1)CCC(=O)c1ccc(cc1)OCCC.Cl
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)CCN1CCCCC1.Cl
• InChI: InChI=1S/C17H25NO2.ClH/c1-2-14-20-16-8-6-15(7-9-16)17(19)10-13-18-11-4-3-5-12-18;/h6-9H,2-5,10-14H2,1H3;1H
• InChIKey: SLARELGEGUUVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one hydrochloride
• IUPAC Traditional name: propipocaine hydrochloride hydrochloride
• Synonyms: 3-(1-Piperidinyl)-1-(4-propoxyphenyl)-1-propanone Hydrochloride; 3-Piperidino-4'-propoxypropiophenone Hydrochloride; 4-n-Propoxy-β-(1-piperidyl)propiophenone Hydrochloride; Falicain; Falicaine Hydrochloride; Propipocaine Hydrochloride; Propoxypiperocaine Hydrochloride; Urocomb; β-Piperidinoethyl 4-Propoxyphenyl Ketone Hydrochloride; Propiocaine Hydrochloride

Database IDs

• CAS Number: 1155-49-3
• PubChem SID: 164232849
• PubChem CID: 70863

CALCULATED PROPERTIES

• Acid pKa: 15.884382
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45650688
• LogD (pH = 7.4): 2.2234545
• Log P: 3.2314298
• Molar Refractivity: 82.467 cm^3
• Polarizability: 32.11813 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P772500

A local anesthetic drug.

REFERENCES

• Stephenson, G., et al.: J. Pharm. Sci., 87, 536 (1998)
• Schmidt, A., et al.: J. Mol. Struct., 748, 153 (1998)