13-chloro-6-methoxy-2-[1-methyl(2,2,6,6-2H4)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 172836
• Molecular Formular: C21H23ClN2O
• Molecular Mass: 354.87312
• Monoisotopic Mass: 354.14989105
• SMILES: C1(=C2CCN(CC2)C)c2c(CCc3c1ncc(c3)OC)cc(cc2)Cl
• Canonical SMILES: COc1cnc2c(c1)CCc1c(C2=C2CCN(CC2)C)ccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O/c1-24-9-7-14(8-10-24)20-19-6-5-17(22)11-15(19)3-4-16-12-18(25-2)13-23-21(16)20/h5-6,11-13H,3-4,7-10H2,1-2H3
• InChIKey: ONYKRGLBQBBZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-6-methoxy-2-[1-methyl(2,2,6,6-^2H₄)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 13-chloro-6-methoxy-2-[1-methyl(2,2,6,6-^2H₄)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: 3-Methoxy-N-methyldesloratadine-d4

Database IDs

• CAS Number: 1189445-21-3
• PubChem SID: 164228746
• PubChem CID: 46782162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8237087
• LogD (pH = 7.4): 3.5779212
• Log P: 4.1939144
• Molar Refractivity: 112.7967 cm^3
• Polarizability: 39.719524 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid