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CID 44747723

PubChem CID
44747723
Structure
CID 44747723_small.png
Molecular Formula
Status
Non-live
Molecular Weight
422.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44747723.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1-butylpiperidin-4-yl)methyl]-2-(3-methoxypropanoyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C23H42N4O3/c1-3-4-12-26-13-5-19(6-14-26)16-25-22(29)20-17-27(21(28)7-15-30-2)18-23(20)8-10-24-11-9-23/h19-20,24H,3-18H2,1-2H3,(H,25,29)

2.1.3 InChIKey

LSAZJDWCEVABPT-UHFFFAOYSA-N

2.1.4 SMILES

CCCCN1CCC(CC1)CNC(=O)C2CN(CC23CCNCC3)C(=O)CCOC

2.2 Molecular Formula

C23H42N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
422.6 g/mol
Property Name
XLogP3-AA
Property Value
0.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
422.32569121 g/mol
Property Name
Monoisotopic Mass
Property Value
422.32569121 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.9 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
557
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
1
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