CID 41284261
PubChem CID
41284261
Structure
Molecular Formula
Status
Non-live
Molecular Weight
454.6 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
(4-phenylpiperazin-1-yl)-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
InChI=1S/C26H35N3O4/c1-31-23-16-20(17-24(32-2)25(23)33-3)18-27-11-7-8-21(19-27)26(30)29-14-12-28(13-15-29)22-9-5-4-6-10-22/h4-6,9-10,16-17,21H,7-8,11-15,18-19H2,1-3H3/p+1/t21-/m0/s1
QPZVFGVBNYSKDW-NRFANRHFSA-O
COC1=CC(=CC(=C1OC)OC)C[NH+]2CCC[C@@H](C2)C(=O)N3CCN(CC3)C4=CC=CC=C4
C26H36N3O4+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
454.6 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
454.27058164 g/mol
Property Name
Monoisotopic Mass
Property Value
454.27058164 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.7 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
592
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
Old substance
Old substance
CONTENTS