User Information

• Synonyms (0)
• Vendors (2)
• Annotations (1)
• Representations (2)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (9)

ZINC42915524

• 42915524

Physical Representations

Activity (Go SEA)

• 57489383
  

  Analogs

  42912605

  

  42912611

  

  Popular Name: (2R,3R)-2-(4-fluorophenyl)piperidin-3-amine (2R,3R)-2-(4-fluorophenyl)piperi…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 54264623
    • 21931725

  • SureChEMBL

    • SCHEMBL6074341
    • SCHEMBL7485890

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.11	2.95	-39.06	4	2	1	40	195.261	1	↓ MOL2 SDF SMILES Flexibase

  More about ZINC57489383
• 57489385
  

  Analogs

  42912568

  

  42912571

  

  Popular Name: (2S,3R)-2-(4-fluorophenyl)piperidin-3-amine (2S,3R)-2-(4-fluorophenyl)piperi…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 70128522
    • 21931725

  • SureChEMBL

    • SCHEMBL6074341
    • SCHEMBL7557471

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.11	2.27	-44.33	4	2	1	40	195.261	1	↓ MOL2 SDF SMILES Flexibase

  More about ZINC57489385
• 57489386
  

  Analogs

  42912568

  

  42912571

  

  Popular Name: (2R,3S)-2-(4-fluorophenyl)piperidin-3-amine (2R,3S)-2-(4-fluorophenyl)piperi…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 21931725

  • SureChEMBL

    • SCHEMBL6074341

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.11	2.42	-43.13	4	2	1	40	195.261	1	↓ MOL2 SDF SMILES Flexibase

  More about ZINC57489386
• 57489389
  

  Analogs

  42912605

  

  42912611

  

  Popular Name: (2S,3S)-2-(4-fluorophenyl)piperidin-3-amine (2S,3S)-2-(4-fluorophenyl)piperi…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 136109751

  • PubChem

    • 57195602
    • 70128522
    • 21931725

  • SureChEMBL

    • SCHEMBL6074341

  And 2 More

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.11	2.72	-42.88	4	2	1	40	195.261	1	↓ MOL2 SDF SMILES Flexibase

  More about ZINC57489389
• 59653768
  

  Analogs

  42914785

  

  42914787

  

  42914789

  

  42914791

  

  42914804

  

  Popular Name: 2-[(2S)-2-(4-fluorophenyl)-1-piperidyl]ethanol 2-[(2S)-2-(4-fluorophenyl)-1-pip…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 23126210

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	2.36	6.02	-33.18	2	2	1	25	224.299	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.36	4.12	-3.17	1	2	0	23	223.291	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC59653768
• 59653771
  

  Analogs

  42914785

  

  42914787

  

  42914789

  

  42914791

  

  42914804

  

  Popular Name: 2-[(2R)-2-(4-fluorophenyl)-1-piperidyl]ethanol 2-[(2R)-2-(4-fluorophenyl)-1-pip…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 23126210

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	2.36	5.68	-34.39	2	2	1	25	224.299	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.36	3.73	-3.91	1	2	0	23	223.291	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC59653771
• 36790222
  

  Analogs

  38827583

  

  38827584

  

  42563516

  

  42563517

  

  42912676

  

  Popular Name: (1R)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-methylbutyl]ethane-1,2-diamine (1R)-1-(4-fluorophenyl)-N-methyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43571873

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	2.66	5.97	-132.97	4	2	2	32	240.366	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.66	6.74	-32.51	3	2	1	30	239.358	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.66	4.77	-47.39	3	2	1	31	239.358	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36790222
• 36790223
  

  Analogs

  42563516

  

  42563517

  

  42912605

  

  42912611

  

  42912614

  

  Popular Name: (1R)-1-(4-fluorophenyl)-N-methyl-N-[(1S)-1-methylbutyl]ethane-1,2-diamine (1R)-1-(4-fluorophenyl)-N-methyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43571873

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	2.66	6.84	-129.5	4	2	2	32	240.366	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.66	6.57	-32.49	3	2	1	30	239.358	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.66	4.55	-47.65	3	2	1	31	239.358	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36790223
• 35765290
  

  Analogs

  35765292

  

  42913675

  

  42913677

  

  42913679

  

  42913681

  

  Popular Name: (1R)-N-cyclopentyl-N-ethyl-1-(4-fluorophenyl)ethane-1,2-diamine (1R)-N-cyclopentyl-N-ethyl-1-(4-…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43540848

  • UORSY BB Make-on-demand

    • BBV-25167159

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	2.67	7.07	-125.68	4	2	2	32	252.377	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.67	7.31	-32.18	3	2	1	30	251.369	5	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	2.67	5.55	-48.97	3	2	1	31	251.369	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC35765290