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115103-55-4 | 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, (3S)-
CAS No: 115103-55-4 Catalog No: AG000GAX MDL No:
Product Description
Catalog Number:
AG000GAX
Chemical Name:
3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, (3S)-
CAS Number:
115103-55-4
Molecular Formula:
C20H25NO2S2
Molecular Weight:
375.5480
IUPAC Name:
(3S)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
InChI:
InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m0/s1
InChI Key:
PBJUNZJWGZTSKL-INIZCTEOSA-N
SMILES:
OC(=O)[C@H]1CCCN(C1)CCC=C(c1sccc1C)c1sccc1C
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
375.133g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
375.545g/mol
Monoisotopic Mass:
375.133g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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