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Oprea1_165335,Oprea1_751340,ZINC00920951,ASN 04361330, ethyl,1-[4-(4-m

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摘 要:Oprea1_165335,Oprea1_751340,ZINC00920951,ASN 04361330, ethyl,1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine-4-,carboxylate,Canonical SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C,InChI: InChI=1/C20H30N2O6S2/c1-3
[Synonyms]
Oprea1_165335
Oprea1_751340
ZINC00920951
ASN 04361330

[Structure]
Oprea1_165335,Oprea1_751340,ZINC00920951,ASN 04361330, ethyl,1-[4-(4-m

[ Properties Computed from Structure]
Molecular Weight458.592 [g/mol]
Molecular FormulaC20H30N2O6S2
XLogP2.2
H-Bond Donor0
H-Bond Acceptor8
Rotatable Bond Count7
Exact Mass458.154528
MonoIsotopic Mass458.154528
Topological Polar Surface Area101
Heavy Atom Count30
Formal Charge0
Complexity778
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine-4-
carboxylate
Canonical SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C
InChI: InChI=1/C20H30N2O6S2/c1-3-28-20(23)17-10-14-22(15-11-17)30(26,
27)19-6-4-18(5-7-19)29(24,25)21-12-8-16(2)9-13-21/h4-7,16-17H,3,8-15H2,
1-2H3

 
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