2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

• ChemBase ID: 127978
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: O=C1c2c(cccc2)N(c2c(cccc2)C1)CCCN(C)C
• Canonical SMILES: CN(CCCN1c2ccccc2CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H22N2O/c1-20(2)12-7-13-21-17-10-5-3-8-15(17)14-19(22)16-9-4-6-11-18(16)21/h3-6,8-11H,7,12-14H2,1-2H3
• InChIKey: PXHIRIWYXDUSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• IUPAC Traditional name: ketipramine
• Synonyms: Ketipramine

Database IDs

• CAS Number: 17243-32-2
• PubChem SID: 162222294
• PubChem CID: 28424
• Chemspider ID: 26443
• Unique Ingredient Identifier: U5C4H63K5U
• Wikipedia Title: Ketipramine

CALCULATED PROPERTIES

• Log P: 3.1341934
• Molar Refractivity: 91.3921 cm^3
• Polarizability: 34.82942 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.412811
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2550534
• LogD (pH = 7.4): 2.0055058

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral