Levocabastine

The Levocabastine, with the CAS registry number 79516-68-0, is also known as 4-Piperidinecarboxylicacid, 1-[cis-4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-, (3S,4R)-. This chemical's molecular formula is C₂₆H₂₉FN₂O₂ and molecular weight is 420.52. What's more, both its IUPAC name and systematic name are the same which is called (3S,4R)-1-[cis-4-Cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid. This chemical's classification codes are Histamine Agents; Histamine Antagonists; Histamine H1 Antagonists, Non-Sedating; Histamine H1 Antagonists; Neurotransmitter Agents. It is used for allergic rhinitis, allergic conjunctivitis.

Physical properties about Levocabastine are: (1)ACD/LogP: 4.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 3.4; (6)ACD/BCF (pH 7.4): 3.38; (7)ACD/KOC (pH 5.5): 16.26; (8)ACD/KOC (pH 7.4): 16.16; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 64.33 Å²; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 117.76 cm³; (15)Molar Volume: 341.4 cm³; (16)Surface Tension: 55.8 dyne/cm; (17)Density: 1.23 g/cm³; (18)Flash Point: 310.5 °C; (19)Enthalpy of Vaporization: 92.57 kJ/mol; (20)Boiling Point: 589.9 °C at 760 mmHg; (21)Vapour Pressure: 9.28E-15 mmHg at 25 °C.

Preparation of Levocabastine: this chemical can be prepared by 4-Cyano-4- (4-fluorine phenyl) cyclohexanone with 3-Methyl-4-phenyl-1-ethoxyoxopropyl-methyldichlorosilane-4- piperidine carbonyl carboxylic acid.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(cc1)[C@]2(CC[C@@H](CC2)N3CC[C@@]([C@H](C)C3)(c4ccccc4)C(O)=O)C#N
(2) InChI: InChI=1/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1
(3) InChIKey: ZCGOMHNNNFPNMX-KYTRFIICBU