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CID 44781516

PubChem CID
44781516
Structure
CID 44781516_small.png
Molecular Formula
Status
Non-live
Molecular Weight
337.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44781516.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-[4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]ethanone

2.1.2 InChI

InChI=1S/C21H23NO3/c1-15(23)16-7-9-18(10-8-16)21(24)22-13-11-17(12-14-22)19-5-3-4-6-20(19)25-2/h3-10,17H,11-14H2,1-2H3

2.1.3 InChIKey

NFRZHWIJRRRDRQ-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)C1=CC=C(C=C1)C(=O)N2CCC(CC2)C3=CC=CC=C3OC

2.2 Molecular Formula

C21H23NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
337.4 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
337.16779360 g/mol
Property Name
Monoisotopic Mass
Property Value
337.16779360 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.6 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
462
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