Clebopride

The IUPAC name of Clebopride is 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide. With the CAS registry number 55905-53-8, it is also named as Benzamide,4-amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]-. The product's classification codes are Anti-emetic; Antiemetics; Autonomic Agents; Central Nervous System Agents; Drug / Therapeutic Agent; Gastrointestinal Agents; Peripheral Nervous System Agents. Besides, it is a dopamine antagonist drug with antiemetic and prokinetic properties used to treat functional gastrointestinal disorders. In addition, its molecular formula is C₂₀H₂₄ClN₃O₂ and molecular weight is 373.88.

The other characteristics of Clebopride can be summarized as: (1)EINECS: 259-885-9; (2)ACD/LogP: 2.64; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.23; (5)ACD/LogD (pH 7.4): 1.93; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 11.77; (8)ACD/KOC (pH 5.5): 2.51; (9)ACD/KOC (pH 7.4): 128.37; (10)#H bond acceptors: 5; (11)#H bond donors: 3; (12)#Freely Rotating Bonds: 6; (13)Polar Surface Area: 36.02 Å²; (14)Index of Refraction: 1.628; (15)Molar Refractivity: 104.27 cm³; (16)Molar Volume: 293.5 cm³; (17)Polarizability: 41.33×10^-24cm³; (18)Surface Tension: 57.9 dyne/cm; (19)Density: 1.27 g/cm³; (20)Flash Point: 265.1 °C; (21)Enthalpy of Vaporization: 78.64 kJ/mol; (22)Boiling Point: 514.7 °C at 760 mmHg; (23)Water Solubility: 3.890 mg/L at 25 °C; (24)Vapour Pressure: 1.05E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc(c(OC)cc1N)C(=O)NC3CCN(Cc2ccccc2)CC3
(2)InChI: InChI=1/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
(3)InChIKey: BVPWJMCABCPUQY-UHFFFAOYAL

The toxicity data is as follows: