Metabolite hydroxynefazodone

Name

hydroxynefazodone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

325402PVUU

CAS number

Not Available

Weight

Average: 486.006
Monoisotopic: 485.219367622

Chemical Formula

C₂₅H₃₂ClN₅O₃

InChI Key

VKGQYGXMUUBRBD-UHFFFAOYSA-N

InChI

InChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3

IUPAC Name

1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-(1-hydroxyethyl)-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

SMILES

CC(O)C1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1

Reactions

Nefazodone

hydroxynefazodone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0cfu-6396500000-55b57e70f0f6b915a586
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0001900000-0d3a645ff7a0c2cc2e7a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-0009000000-5c554b9cb1cddd5783cd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p2-2129400000-109781e46452192ce14f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000w-2009100000-9572458f6df4b893ce90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000b-3985400000-a277b719dd3419c493f7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02ai-7577900000-f3ef5c8e269d3dfa4874

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.9374292	predicted	DarkChem Lite v0.1.0
[M-H]-	203.92262	predicted	DeepCCS 1.0 (2019)
[M+H]+	224.1714292	predicted	DarkChem Lite v0.1.0
[M+H]+	206.28062	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.6171292	predicted	DarkChem Lite v0.1.0
[M+Na]+	212.96071	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061040
ChemSpider: 9929840
ChEBI: 186525
Wikipedia: Hydroxynefazodone

Predicted Properties

Property	Value	Source
Water Solubility	0.102 mg/mL	ALOGPS
logP	3.13	ALOGPS
logP	3.7	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.01	Chemaxon
pKa (Strongest Basic)	7.09	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	71.85 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	133.95 m³·mol^-1	Chemaxon
Polarizability	52.73 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite hydroxynefazodone

Structure for hydroxynefazodone

Collision Cross Sections (CCS)