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86871-59-2 | Piperidine, 1-(2-((5-phenyl-1H-pyrazol-3-yl)oxy)ethyl)-, (Z)-2-butenedioate (1:1)
CAS No: 86871-59-2 Catalog No: AG004LWI MDL No:
Product Description
Catalog Number:
AG004LWI
Chemical Name:
Piperidine, 1-(2-((5-phenyl-1H-pyrazol-3-yl)oxy)ethyl)-, (Z)-2-butenedioate (1:1)
CAS Number:
86871-59-2
Molecular Formula:
C20H25N3O5
Molecular Weight:
387.4296
IUPAC Name:
(Z)-but-2-enedioic acid;1-[2-[(5-phenyl-1H-pyrazol-3-yl)oxy]ethyl]piperidine
InChI:
InChI=1S/C16H21N3O.C4H4O4/c1-3-7-14(8-4-1)15-13-16(18-17-15)20-12-11-19-9-5-2-6-10-19;5-3(6)1-2-4(7)8/h1,3-4,7-8,13H,2,5-6,9-12H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI Key:
BEOLQYYPSXCLHM-BTJKTKAUSA-N
SMILES:
C1CCN(CC1)CCOc1cc([nH]n1)c1ccccc1.OC(=O)/C=C\C(=O)O
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
387.179g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
387.436g/mol
Monoisotopic Mass:
387.179g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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