Metabolite BP2.941

Name
BP2.941
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
5ZZS2S2JU4
CAS number
Not Available
Weight
Average: 311.85
Monoisotopic: 311.1652068
Chemical Formula
C17H26ClNO2
InChI Key
LBLIAGJZSRPJRC-UHFFFAOYSA-N
InChI
InChI=1S/C17H26ClNO2/c18-17-9-7-16(8-10-17)6-4-14-21-15-5-13-19(20)11-2-1-3-12-19/h7-10H,1-6,11-15H2
IUPAC Name
1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidin-1-ium-1-olate
SMILES
[O-][N+]1(CCCOCCCC2=CC=C(Cl)C=C2)CCCCC1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.11308
predicted
DeepCCS 1.0 (2019)
[M+H]+167.50908
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.43196
predicted
DeepCCS 1.0 (2019)
ChemSpider
81367193
Predicted Properties
PropertyValueSource
Water Solubility9.41e-05 mg/mLALOGPS
logP1.96ALOGPS
logP2.99Chemaxon
logS-6.5ALOGPS
pKa (Strongest Basic)4.09Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area32.29 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity88.86 m3·mol-1Chemaxon
Polarizability35.89 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon