AZEPAN-1-YL-PIPERIDIN-4-YL-METHANONE

The Methanone,(hexahydro-1H-azepin-1-yl)-4-piperidinyl- is an organic compound with the formula C₁₂H₂₂N₂O. The IUPAC name of this chemical is azepan-1-yl(piperidin-4-yl)methanone. With the CAS registry number 86542-89-4, it is also named as 1-azepanyl(4-piperidinyl)methanone.

Physical properties about Methanone,(hexahydro-1H-azepin-1-yl)-4-piperidinyl- are: (1)ACD/LogP: 1.50; (2)ACD/LogD (pH 5.5): -1.6; (3)ACD/LogD (pH 7.4): -1.27; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 23.55 Å²; (12)Index of Refraction: 1.499; (13)Molar Refractivity: 60.21 cm³; (14)Molar Volume: 205 cm³; (15)Polarizability: 23.87×10^-24cm³; (16)Surface Tension: 38 dyne/cm; (17)Density: 1.025 g/cm³; (18)Flash Point: 175 °C; (19)Enthalpy of Vaporization: 61.21 kJ/mol; (20)Boiling Point: 365.8 °C at 760 mmHg; (21)Vapour Pressure: 1.54E-05 mmHg at 25°C.

Preparation of Methanone,(hexahydro-1H-azepin-1-yl)-4-piperidinyl-: this chemical can be prepared by 4-(azepane-1-carbonyl)-piperidine-1-carboxylic acid benzyl ester. This reaction will need reagents 1 N aq. HCl, H₂, catalyst Pd/C and solvent methanol. The yield is about 78%.

Uses of Methanone,(hexahydro-1H-azepin-1-yl)-4-piperidinyl-: it can be used to produce 4-(azepane-1-carbonyl)-piperidine-1-carbothioic acid (2-cyano-4,5-dimethoxy-phenyl)-amide at temperature of 0 °C. It will need solvent dimethylformamide. The yield is about 64%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N1CCCCCC1)C2CCNCC2
(2)InChI: InChI=1/C12H22N2O/c15-12(11-5-7-13-8-6-11)14-9-3-1-2-4-10-14/h11,13H,1-10H2
(3)InChIKey: BWKOHTHENZSVRL-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C12H22N2O/c15-12(11-5-7-13-8-6-11)14-9-3-1-2-4-10-14/h11,13H,1-10H2
(5)Std. InChIKey: BWKOHTHENZSVRL-UHFFFAOYSA-N