1-Piperidinecarboxylicacid, 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-, ethyl ester (84501-68-8)

The Ethyl 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidine-1-carboxylate, with the CAS registry number 84501-68-8 and EINECS registry number 282-988-5, is also called 1-piperidinecarboxylic acid, 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-, ethyl ester. And the molecular formula of the chemical is C₂₂H₂₅FN₄O₂.

The characteristics of Ethyl 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidine-1-carboxylate are as followings: (1)ACD/LogP: 3.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 3.89; (5)ACD/BCF (pH 5.5): 36.27; (6)ACD/BCF (pH 7.4): 510.82; (7)ACD/KOC (pH 5.5): 203.04; (8)ACD/KOC (pH 7.4): 2859.68; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 50.6 Å²; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 109.68 cm³; (15)Molar Volume: 309.3 cm³; (16)Polarizability: 43.48×10^-24cm³; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 300.6 °C; (20)Enthalpy of Vaporization: 85.94 kJ/mol; (21)Boiling Point: 573.5 °C at 760 mmHg; (22)Vapour Pressure: 3.7E-13 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1ccc(cc1)Cn2c4ccccc4nc2NC3CCN(C(=O)OCC)CC3
(2)InChI: InChI=1/C22H25FN4O2/c1-2-29-22(28)26-13-11-18(12-14-26)24-21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,24,25)
(3)InChIKey: MMPSFTZVUMTCKV-UHFFFAOYAY