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Saredutant

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Name

Saredutant

EINECS N/A
CAS No. 159125-41-4 Density 1.26 g/cm3
PSA 56.14000 LogP 7.14490
Solubility N/A Melting Point N/A
Formula C31H35Cl2N3O2 Boiling Point 734.669 °C at 760 mmHg
Molecular Weight 552.544 Flash Point 398.114 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 159125-41-4 (Saredutant) Hazard Symbols N/A
Synonyms

SR 48212A;Saredutant;N-[4-[4-(Acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;

Article Data 3

Saredutant Specification

The systematic name of Saredutant is N-{4-[4-(acetylamino)-4-phenylpiperidin-1-yl]-2-(3,4-dichlorophenyl)butyl}-N-methylbenzamide. With the CAS registry number 159125-41-4, it is also named as Benzamide,N-[4-[4-(acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methyl-. The product is a drug which acts as a NK2 receptor antagonist. Besides, it was under development by Sanofi-Aventis as a novel antidepressant and anxiolytic and made it to phase III clinical trials. In addition, its molecular formula is C31H35Cl2N3O2 and its molecular weight is 552.53.

The other characteristics of Saredutant can be summarized as: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 47; (6)ACD/BCF (pH 7.4): 2237; (7)ACD/KOC (pH 5.5): 132; (8)ACD/KOC (pH 7.4): 6307; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.65 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 155.62 cm3; (15)Molar Volume: 438.347 cm3; (16)Polarizability: 61.693×10-24cm3; (17)Surface Tension: 56.634 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 398.114 °C; (20)Enthalpy of Vaporization: 107.199 kJ/mol; (21)Boiling Point: 734.669 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1ccc(cc1Cl)C(CCN3CCC(c2ccccc2)(NC(=O)C)CC3)CN(C(=O)c4ccccc4)C
(2)InChI:InChI=1/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
(3)InChIKey:PGKXDIMONUAMFR-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
(5)Std. InChIKey:PGKXDIMONUAMFR-UHFFFAOYSA-N

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