19977-12-9
1-PIPERAZINEETHANOL, ALPHA-(1,3-DIMETHYL-7-XANTHINYLMETHYL)-4-(P-ISOPROPYLBENZYL)-, BENZOATE (ESTER)
Name1-PIPERAZINEETHANOL, ALPHA-(1,3-DIMETHYL-7-XANTHINYLMETHYL)-4-(P-ISOPROPYLBENZYL)-, BENZOATE (ESTER)
1Identification
【Name】
1-PIPERAZINEETHANOL, ALPHA-(1,3-DIMETHYL-7-XANTHINYLMETHYL)-4-(P-ISOPROPYLBENZYL)-, BENZOATE (ESTER)
【CAS】
【MDL】
MFCD01702759
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C31 H38 N6 O4
【pro_molWeight】
558.679
【Inchi】
InChI=1S/C31H38N6O4/c1-22(2)24-12-10-23(11-13-24)18-35-14-16-36(17-15-35)19-26(41-30(39)25-8-6-5-7-9-25)20-37-21-32-28-27(37)29(38)34(4)31(40)33(28)3/h5-13,21-22,26H,14-20H2,1-4H3
【InChIKey】
InChIKey=PQHHXSOADHTJQU-UHFFFAOYSA-N
【SMILES】
CC(C)c1ccc(cc1)CN2CCN(CC2)CC(Cn3cnc4c3c(=O)n(c(=O)n4C)C)OC(=O)c5ccccc5
【MOL File】
1-PIPERAZINEETHANOL,….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:0
pro_acceptors:10
XLogP3:4.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
1-PIPERAZINEETHANOL, ALPHA-(1,3-DIMETHYL-7-XANTHINYLMETHYL)-4-(P-ISOPROPYLBENZYL)-, BENZOATE (ESTER).cml