Name: ASP4132
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212661175
Cas No:1640294-30-9
常用名:ASP4132
IUPAC:bis(4-methylbenzene-1-sulfonic acid); 6-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-2-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)-1H-1,3-benzodiazole
IUPAC:bis(4-methylbenzene-1-sulfonic acid); 6-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-2-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)-1H-1,3-benzodiazole
InChI key:KDMGCEXVMOJAAC-UHFFFAOYSA-N

分子式:C46H51F3N6O8S2
分子量:937.06
氢键供体数 (HBD):1
氢键受体数 (HBA):6
LogP:4.4425745
SMILES:Cc1ccc(cc1)S(O)(=O)=O.Cc1ccc(cc1)S(O)(=O)=O.COc1ccc(CN2CCC(CC2)c2ccc3nc([nH]c3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1
SMILES:Cc1ccc(cc1)S(O)(=O)=O.Cc1ccc(cc1)S(O)(=O)=O.COc1ccc(CN2CCC(CC2)c2ccc3nc([nH]c3c2)C(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cn1

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