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ZINC00905155 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-

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摘 要:ZINC00905155 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,,4-triazol-3-yl)sulfanyl]ethanone,Canonical SMILES: CC1CCCN(C1)C(=O)CSC2=NN=C(N2C)C3=CC=NC=C3,Isomeric SMILES: C[C@H]1CCCN(C1)C(=O)CSC2=NN=C(N2C)C3=CC=NC=C3,InChI: InChI=1/C
[Synonyms]
ZINC00905155
[Structure]
ZINC00905155 1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-

[ Properties Computed from Structure]
Molecular Weight331.43584 [g/mol]
Molecular FormulaC16H21N5OS
XLogP3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass331.146681
MonoIsotopic Mass331.146681
Topological Polar Surface Area63.9
Heavy Atom Count23
Formal Charge0
Complexity404
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-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,
4-triazol-3-yl)sulfanyl]ethanone
Canonical SMILES: CC1CCCN(C1)C(=O)CSC2=NN=C(N2C)C3=CC=NC=C3
Isomeric SMILES: C[C@H]1CCCN(C1)C(=O)CSC2=NN=C(N2C)C3=CC=NC=C3
InChI: InChI=1/C16H21N5OS/c1-12-4-3-9-21(10-12)14(22)11-23-16-19-18-15(20(16)2)
13-5-7-17-8-6-13/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1

 
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