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ZINC00880959 1-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyp

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摘 要:ZINC00880959 1-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]ethanone,Canonical SMILES: CC1CCCC(N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)OC)C,Isomeric SMILES: C[C@H]1CCC[C@@H](N1C(=O)CSC2=NN=C(N2C)C3=CC=
[Synonyms]
ZINC00880959
[Structure]
ZINC00880959 1-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyp

[ Properties Computed from Structure]
Molecular Weight374.50034 [g/mol]
Molecular FormulaC19H26N4O2S
XLogP4.8
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass374.177647
MonoIsotopic Mass374.177647
Topological Polar Surface Area60.3
Heavy Atom Count26
Formal Charge0
Complexity463
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(2S,6S)-2,
6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]ethanone
Canonical SMILES: CC1CCCC(N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)OC)C
Isomeric SMILES: C[C@H]1CCC[C@@H](N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)OC)C
InChI: InChI=1/C19H26N4O2S/c1-13-6-5-7-14(2)23(13)17(24)12-26-19-21-20-18(22
(19)3)15-8-10-16(25-4)11-9-15/h8-11,13-14H,5-7,12H2,1-4H3/t13-,14-/m0/s1

 
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