User Information

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

ZINC42913750

• 42913750

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
• 39789061
  

  Analogs

  42912792

  

  42912795

  

  42912797

  

  42912800

  

  42912802

  

  Popular Name: (2S)-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-2-(4-fluorophenyl)ethanamine (2S)-2-[(3S,5R)-3,5-dimethyl-1-p…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Innovapharm BB Make on Demand

    • BBV-00024837

  • PubChem

    • 16642759

  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)	2.52	5.55	-47.4	3	2	1	31	251.369	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.52	7.1	-36.51	3	2	1	30	251.369	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC39789061
• 37172655
  

  Analogs

  42913744

  

  42913746

  

  42913748

  

  42913750

  

  42913773

  

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

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43295567

  • UORSY BB Make-on-demand

    • BBV-15813255

  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)	2.52	7.18	-125.64	4	2	2	32	240.366	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.52	7.44	-34.15	3	2	1	30	239.358	6	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	2.52	5.48	-47.08	3	2	1	31	239.358	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC37172655
• 37172654
  

  Analogs

  42913744

  

  42913746

  

  42913748

  

  42913750

  

  42913773

  

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

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43295567

  • UORSY BB Make-on-demand

    • BBV-15813255

  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)	2.52	7.17	-125.18	4	2	2	32	240.366	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.52	7.51	-33.79	3	2	1	30	239.358	6	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	2.52	5.67	-50.73	3	2	1	31	239.358	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC37172654
• 36783378
  

  Analogs

  42563516

  

  42563517

  

  42913744

  

  42913746

  

  42913748

  

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

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43568919

  • UORSY BB Make-on-demand

    • BBV-33819070

  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)	2.09	7.04	-127.96	4	2	2	32	238.35	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.09	6.7	-33.36	3	2	1	30	237.342	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.09	4.86	-47.61	3	2	1	31	237.342	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36783378
• 36783377
  

  Analogs

  38827583

  

  38827584

  

  42123211

  

  42563516

  

  42563517

  

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

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43568919

  • UORSY BB Make-on-demand

    • BBV-33819070

  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)	2.09	7.08	-128.54	4	2	2	32	238.35	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.09	6.94	-32.83	3	2	1	30	237.342	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.09	5.23	-49.77	3	2	1	31	237.342	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36783377