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479681-55-5

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Basic Information
CAS No.: 479681-55-5
Name: (S)-N,N'-Bis(p-methoxybenzyl)-3-isopropyl-piperazine-2,5-dione
Molecular Structure:
Molecular Structure of 479681-55-5 ((S)-N,N'-Bis(p-methoxybenzyl)-3-isopropyl-piperazine-2,5-dione)
Formula: C23H28N2O4
Molecular Weight: 396.49
Synonyms: (3S)-3-isopropyl-1,4-bis[(4-methoxyphenyl)methyl]piperazine-2,5-dione;2,5-piperazinedione, 1,4-bis[(4-methoxyphenyl)methyl]-3-(1-methylethyl)-, (3S)-;(S)-N,N'-Bis(p-methoxybenzyl)-3-isopropyl-piperazine-2,5-dione;
Density: 1.172 g/cm3
Boiling Point: 618.341 °C at 760 mmHg
Flash Point: 327.761 °C
PSA: 59.08000
LogP: 2.97520
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Specification

The (S)-N,N'-Bis(p-methoxybenzyl)-3-isopropyl-piperazine-2,5-dione, with the cas registry number 479681-55-5, has the systematic name of (3S)-3-isopropyl-1,4-bis[(4-methoxyphenyl)methyl]piperazine-2,5-dione. And the molecular formula of the chemical is C23H28N2O4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 111; (8)ACD/KOC (pH 7.4): 111; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 111.396 cm3; (15)Molar Volume: 338.291 cm3; (16)Polarizability: 44.161×10-24cm3; (17)Surface Tension: 46.784 dyne/cm; (18)Density: 1.172 g/cm3; (19)Flash Point: 327.761 °C; (20)Enthalpy of Vaporization: 91.677 kJ/mol; (21)Boiling Point: 618.341 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)[C@H]1C(=O)N(CC(=O)N1Cc2ccc(cc2)OC)Cc3ccc(cc3)OC
(2)InChI: InChI=1/C23H28N2O4/c1-16(2)22-23(27)24(13-17-5-9-19(28-3)10-6-17)15-21(26)25(22)14-18-7-11-20(29-4)12-8-18/h5-12,16,22H,13-15H2,1-4H3/t22-/m0/s1
(3)InChIKey: KFDFRWYJTUSDJG-QFIPXVFZBM