CID 26317850
PubChem CID
26317850
Structure
Molecular Formula
Status
Non-live
Molecular Weight
345.5 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
3-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-1-ium-3-yl]-1-pyrrolidin-1-ylpropan-1-one
InChI=1S/C20H28N2O3/c23-19(22-11-1-2-12-22)9-8-16-5-4-10-21(13-16)14-17-6-3-7-18-20(17)25-15-24-18/h3,6-7,16H,1-2,4-5,8-15H2/p+1/t16-/m1/s1
JYCYIRIQAVIXMQ-MRXNPFEDSA-O
C1CCN(C1)C(=O)CC[C@H]2CCC[NH+](C2)CC3=C4C(=CC=C3)OCO4
C20H29N2O3+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
345.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
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
5
Property Name
Exact Mass
Property Value
345.21781779 g/mol
Property Name
Monoisotopic Mass
Property Value
345.21781779 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.2 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
452
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
CONTENTS