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CID 46056044

PubChem CID
46056044
Structure
CID 46056044_small.png
Molecular Formula
Status
Non-live
Molecular Weight
426.5 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46056044.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-benzylbenzamide

2.1.2 InChI

InChI=1S/C28H30N2O2/c1-22(31)28(26-13-6-3-7-14-26)15-17-30(18-16-28)21-24-11-8-12-25(19-24)27(32)29-20-23-9-4-2-5-10-23/h2-14,19H,15-18,20-21H2,1H3,(H,29,32)

2.1.3 InChIKey

RDYMOESVMMEWTK-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)C1(CCN(CC1)CC2=CC(=CC=C2)C(=O)NCC3=CC=CC=C3)C4=CC=CC=C4

2.2 Molecular Formula

C28H30N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
426.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
426.230728204 g/mol
Property Name
Monoisotopic Mass
Property Value
426.230728204 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
613
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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