(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

• ChemBase ID: 165004
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: C1N[C@@H]([C@@H](CC1)NCc1ccccc1OC)c1ccccc1
• Canonical SMILES: COc1ccccc1CN[C@@H]1CCCN[C@@H]1c1ccccc1
• InChI: InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m1/s1
• InChIKey: DTQNEFOKTXXQKV-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
• IUPAC Traditional name: (2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
• Synonyms: (2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenyl-3-piperidinamine Dihydrochloride Hydrate; (2R-cis)-N-[(2-methoxyphenyl)methyl]-2-phenyl-3-piperidinamine Dihydrochloride Hydrate; (-)-CP 99994 Dihydrochloride Hydrate; CP 100263 Dihydrochloride Hydrate; CP-100263 Dihydrochloride Hydrate

Database IDs

• CAS Number: 872726-33-5
• PubChem SID: 162259137
• PubChem CID: 9796216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57994485
• LogD (pH = 7.4): 1.5354838
• Log P: 3.2593248
• Molar Refractivity: 89.9876 cm^3
• Polarizability: 35.862873 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 248-250°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C781240

CP-100263 is an NK-1 neurokinin receptor antagonist as testosterone replacement therapy.

REFERENCES

• O'Brien, P., et al.: J. Med. Chem., 37, 1810 (1994)
• Francis, R., et al.: Clin. Endocrinol., 50, 411 (1994)
• Knudsen, K., et al.: Org. Biomol. Chem., 3, 1362 (1994)