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1613513-14-6 | 1-Piperidinecarboxylic acid, 4-[[1-oxo-4-(1H-1,2,3-triazol-5-yl)butyl]amino]-, (3,5-dichlorophenyl)methyl ester
CAS No: 1613513-14-6 Catalog No: AG001SDK MDL No:
Product Description
Catalog Number:
AG001SDK
Chemical Name:
1-Piperidinecarboxylic acid, 4-[[1-oxo-4-(1H-1,2,3-triazol-5-yl)butyl]amino]-, (3,5-dichlorophenyl)methyl ester
CAS Number:
1613513-14-6
Molecular Formula:
C19H23Cl2N5O3
Molecular Weight:
440.3236
IUPAC Name:
(3,5-dichlorophenyl)methyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate
InChI:
InChI=1S/C19H23Cl2N5O3/c20-14-8-13(9-15(21)10-14)12-29-19(28)26-6-4-16(5-7-26)23-18(27)3-1-2-17-11-22-25-24-17/h8-11,16H,1-7,12H2,(H,23,27)(H,22,24,25)
InChI Key:
GAMSNABJTRSYDT-UHFFFAOYSA-N
SMILES:
O=C(NC1CCN(CC1)C(=O)OCc1cc(Cl)cc(c1)Cl)CCCc1[nH]nnc1
Properties
Complexity:
538
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
439.118g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
440.325g/mol
Monoisotopic Mass:
439.118g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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