Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:19:15 UTC |
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Update Date | 2021-09-26 22:55:17 UTC |
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HMDB ID | HMDB0246291 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-(4-Fluorophenyl)piperidin-4-ol |
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Description | 4-(4-Fluorophenyl)piperidin-4-ol, also known as N-acetyl-3,7-dihydroxyphenoxazine, belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review very few articles have been published on 4-(4-Fluorophenyl)piperidin-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(4-fluorophenyl)piperidin-4-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(4-Fluorophenyl)piperidin-4-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC1(CCNCC1)C1=CC=C(F)C=C1 InChI=1S/C11H14FNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2 |
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Synonyms | Value | Source |
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N-Acetyl-3,7-dihydroxyphenoxazine | HMDB |
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Chemical Formula | C11H14FNO |
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Average Molecular Weight | 195.237 |
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Monoisotopic Molecular Weight | 195.105942238 |
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IUPAC Name | 4-(4-fluorophenyl)piperidin-4-ol |
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Traditional Name | 4-(4-fluorophenyl)piperidin-4-ol |
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CAS Registry Number | Not Available |
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SMILES | OC1(CCNCC1)C1=CC=C(F)C=C1 |
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InChI Identifier | InChI=1S/C11H14FNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2 |
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InChI Key | QXWRXWPNHLIZBV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Phenylpiperidines |
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Direct Parent | Phenylpiperidines |
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Alternative Parents | |
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Substituents | - Phenylpiperidine
- Fluorobenzene
- Halobenzene
- Aralkylamine
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Tertiary alcohol
- Secondary amine
- Secondary aliphatic amine
- Azacycle
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Alcohol
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-(4-Fluorophenyl)piperidin-4-ol,2TMS,isomer #1 | C[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C)CC1 | 1760.4 | Semi standard non polar | 33892256 | 4-(4-Fluorophenyl)piperidin-4-ol,2TMS,isomer #1 | C[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C)CC1 | 1888.7 | Standard non polar | 33892256 | 4-(4-Fluorophenyl)piperidin-4-ol,2TMS,isomer #1 | C[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C)CC1 | 2055.8 | Standard polar | 33892256 | 4-(4-Fluorophenyl)piperidin-4-ol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C(C)(C)C)CC1 | 2249.7 | Semi standard non polar | 33892256 | 4-(4-Fluorophenyl)piperidin-4-ol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C(C)(C)C)CC1 | 2329.4 | Standard non polar | 33892256 | 4-(4-Fluorophenyl)piperidin-4-ol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C(C)(C)C)CC1 | 2278.2 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-05dl-6900000000-ae316587596f979915af | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 10V, Positive-QTOF | splash10-004j-0900000000-da0a6702a9e131bb5d5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 20V, Positive-QTOF | splash10-0f92-1900000000-f0f7190660b904bbc99f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 40V, Positive-QTOF | splash10-0fdk-2900000000-37b4598cb8a43efb9e7e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 10V, Negative-QTOF | splash10-0006-1900000000-0ee830dd6e51bc7f9651 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 20V, Negative-QTOF | splash10-004l-0900000000-699d4f66fcf453e4169a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 40V, Negative-QTOF | splash10-000i-1900000000-e53cac502d948a09c3f8 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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