User Information

• Synonyms (0)
• Vendors (2)
• Annotations (1)
• Representations (3)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (9)

ZINC42864218

• 42864218

Physical Representations

Activity (Go SEA)

• 49710705
  

  Analogs

  42864218

  

  42864221

  

  Popular Name: (3S,4S)-1-(cyclohexylmethyl)-3-methyl-piperidin-4-amine (3S,4S)-1-(cyclohexylmethyl)-3-m…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 20513279

  • SureChEMBL

    • SCHEMBL11171624

  • Enamine BB Make on Demand

    • BBV-42354922

  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)	2.37	6.53	-105.76	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.37	6.22	-32.8	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

  More about ZINC49710705
• 58081642
  

  Analogs

  42864218

  

  42864221

  

  Popular Name: (1S,2S)-2-[(4-methyl-1-piperidyl)methyl]cyclohexanamine (1S,2S)-2-[(4-methyl-1-piperidyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 15391620
    • 18979105

  • SureChEMBL

    • SCHEMBL8636812
    • SCHEMBL8787130

  • Enamine BB Make on Demand

    • BBV-34544718

  And 1 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)	2.14	6.33	-111.11	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.14	4.47	-42.55	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	2.14	6.5	-32.92	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

  More about ZINC58081642
• 58081650
  

  Analogs

  42864218

  

  42864221

  

  Popular Name: (1S,2R)-2-[(4-methyl-1-piperidyl)methyl]cyclohexanamine (1S,2R)-2-[(4-methyl-1-piperidyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 135862902

  • PubChem

    • 15391621
    • 18979105

  • SureChEMBL

    • SCHEMBL8636812
    • SCHEMBL8659144

  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)	2.14	6.55	-112.69	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.14	4.61	-42.41	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	2.14	6.23	-32.35	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

  More about ZINC58081650
• 58081656
  

  Analogs

  42864218

  

  42864221

  

  Popular Name: (1R,2S)-2-[(4-methyl-1-piperidyl)methyl]cyclohexanamine (1R,2S)-2-[(4-methyl-1-piperidyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 136152878

  • PubChem

    • 67856157
    • 54387182
    • 18979105

  • SureChEMBL

    • SCHEMBL8636812

  And 3 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)	2.14	6.55	-112.62	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.14	4.61	-42.4	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	2.14	6.28	-30.49	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

  More about ZINC58081656
• 58081664
  

  Analogs

  42864218

  

  42864221

  

  Popular Name: (1R,2R)-2-[(4-methyl-1-piperidyl)methyl]cyclohexanamine (1R,2R)-2-[(4-methyl-1-piperidyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 135774057

  • PubChem

    • 67856157
    • 54387181
    • 18979105

  • SureChEMBL

    • SCHEMBL8636812

  And 4 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)	2.14	6.71	-109.9	4	2	2	32	212.381	2	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.14	4.77	-40.81	3	2	1	31	211.373	2	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	2.14	6.43	-30.48	3	2	1	30	211.373	2	↓ MOL2 SDF SMILES Flexibase

  More about ZINC58081664
• 19505761
  

  Analogs

  36731772

  

  36731874

  

  36754368

  

  42864218

  

  42864221

  

  Popular Name: 1-(cyclohexylmethyl)piperidin-4-amine 1-(cyclohexylmethyl)piperidin-4-…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • AK Scientific

    • 7308AE

  • Aldrich CPR

    • CDS002172|ALDRICH

  • Ark Pharm Building Blocks

    • AK133385

  • Asinex

    • ASN13620171

  • Chembo Pharma

    • KB-09537

  And 22 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)	1.90	3.86	-42.82	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

  More about ZINC19505761
• 58139
  

  Analogs

  36731772

  

  36731874

  

  36754368

  

  42864218

  

  42864221

  

  Popular Name: 1-Benzyl-4-pyridinamine 1-Benzyl-4-pyridinamine

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Alfa-Aesar

    • A10149

  • Asinex

    • ASN13620171

  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)	1.90	5.93	-105.99	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	1.90	5.6	-33.43	3	2	1	30	197.346	2	↓ MOL2 SDF SMILES Flexibase

  More about ZINC00058139
• 36809828
  

  Analogs

  42864218

  

  42864221

  

  42864224

  

  42864227

  

  42864357

  

  Popular Name: (2S)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butan-2-amine (2S)-4-[(4aS,8aS)-3,4,4a,5,6,7,8…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43620326

  • Enamine BB Make on Demand

    • BBV-27046017

  • UORSY BB Make-on-demand

    • BBV-27046017

  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)	2.11	6.11	-111.2	4	2	2	32	212.381	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.11	5.83	-31.01	3	2	1	30	211.373	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36809828
• 36809829
  

  Analogs

  42864218

  

  42864221

  

  42864224

  

  42864227

  

  42864357

  

  Popular Name: (2R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butan-2-amine (2R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43620326

  • Enamine BB Make on Demand

    • BBV-27046017

  • UORSY BB Make-on-demand

    • BBV-27046017

  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)	2.11	6.11	-111.41	4	2	2	32	212.381	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.11	5.78	-34.37	3	2	1	30	211.373	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36809829