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ZINC00931292 1-[(2S)-2-methylpiperidin-1-yl]-2-[[4-methyl-5-(4-pyrroli

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摘 要:ZINC00931292 1-[(2S)-2-methylpiperidin-1-yl]-2-[[4-methyl-5-(4-pyrrolidin-1-,ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone,Canonical SMILES: CC1CCCCN1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4,Isomeric SMILES: C[C@H]1CCCCN1C(=O)CSC2=NN
[Synonyms]
ZINC00931292
[Structure]
ZINC00931292 1-[(2S)-2-methylpiperidin-1-yl]-2-[[4-methyl-5-(4-pyrroli

[ Properties Computed from Structure]
Molecular Weight463.61666 [g/mol]
Molecular FormulaC21H29N5O3S2
XLogP4
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass463.171181
MonoIsotopic Mass463.171181
Topological Polar Surface Area88.4
Heavy Atom Count31
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(2S)-2-methylpiperidin-1-yl]-2-[[4-methyl-5-(4-pyrrolidin-1-
ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
Canonical SMILES: CC1CCCCN1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4
Isomeric SMILES: C[C@H]1CCCCN1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4
InChI: InChI=1/C21H29N5O3S2/c1-16-7-3-4-14-26(16)19(27)15-30-21-23-22-20(24(21)
2)17-8-10-18(11-9-17)31(28,29)25-12-5-6-13-25/h8-11,16H,3-7,12-15H2,
1-2H3/t16-/m0/s1

 
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