4-(8-Chloroimidazo[1,5-a]pyrazin-3-yl)-1-piperidinecarboxylic acid phenylmethyl ester (936901-81-4)

The 4-(8-Chloroimidazo[1,5-a]pyrazin-3-yl)-1-piperidinecarboxylic acid phenylmethyl ester, with the CAS registry number 936901-81-4, has the systematic name of benzyl 4-(8-chloroimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate. The molecular formula of the chemical is C₁₉H₁₉ClN₄O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.987; (4)ACD/LogD (pH 7.4): 3.998; (5)ACD/BCF (pH 5.5): 626.661; (6)ACD/BCF (pH 7.4): 643.279; (7)ACD/KOC (pH 5.5): 3470.93; (8)ACD/KOC (pH 7.4): 3562.974; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 59.73 Å²; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 100.776 cm³; (15)Molar Volume: 268.416 cm³; (16)Polarizability: 39.951×10^-24cm³; (17)Surface Tension: 54.772 dyne/cm; (18)Density: 1.382 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ccc(cc1)COC(=O)N2CCC(CC2)c3ncc4n3ccnc4Cl
(2)InChI: InChI=1/C19H19ClN4O2/c20-17-16-12-22-18(24(16)11-8-21-17)15-6-9-23(10-7-15)19(25)26-13-14-4-2-1-3-5-14/h1-5,8,11-12,15H,6-7,9-10,13H2
(3)InChIKey: GICTYCOUGZEHPH-UHFFFAOYAU