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CID 40062331

PubChem CID
40062331
Structure
CID 40062331_small.png
Molecular Formula
Status
Non-live
Molecular Weight
372.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40062331.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-1-(2-phenylacetyl)-N-(1-propylpiperidin-1-ium-4-yl)piperidine-3-carboxamide

2.1.2 InChI

InChI=1S/C22H33N3O2/c1-2-12-24-14-10-20(11-15-24)23-22(27)19-9-6-13-25(17-19)21(26)16-18-7-4-3-5-8-18/h3-5,7-8,19-20H,2,6,9-17H2,1H3,(H,23,27)/p+1/t19-/m1/s1

2.1.3 InChIKey

UYKHMFIRFKILMF-LJQANCHMSA-O

2.1.4 SMILES

CCC[NH+]1CCC(CC1)NC(=O)[C@@H]2CCCN(C2)C(=O)CC3=CC=CC=C3

2.2 Molecular Formula

C22H34N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
372.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
372.26510234 g/mol
Property Name
Monoisotopic Mass
Property Value
372.26510234 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.9 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
482
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS