2-Piperidinone,1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylene]-,(3E)- (870843-42-8)

The (E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one, with the CAS registry number 870843-42-8, has the systematic name of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one. It belongs to the product category of API intermediates. And the molecular formula of the chemical is C₂₅H₂₆FN₃O₂.

The characteristics of (E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one are as followings: (1)ACD/LogP: 4.76; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 47.36 Å²; (7)Index of Refraction: 1.6; (8)Molar Refractivity: 120.091 cm³; (9)Molar Volume: 351.048 cm³; (10)Polarizability: 47.608×10^-24cm³; (11)Surface Tension: 41.48 dyne/cm; (12)Density: 1.195 g/cm³; (13)Flash Point: 346.405 °C; (14)Enthalpy of Vaporization: 95.699 kJ/mol; (15)Boiling Point: 649.168 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1ccc(cc1)[C@@H](N4C(=O)\C(=C\c2cc(OC)c(cc2)n3cc(nc3)C)CCC4)C
(2)InChI: InChI=1/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
(3)InChIKey: PUOAETJYKQITMO-LANLRWRYBF