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35895994

Analogs

35895995
35895996
35895997
35895990
35895991

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Popular Name: (3S,6S)-1-(benzylcarbamoyl)-6-(4-fluoro-3-methyl-phenyl)piperidine-3-carboxylic (3S,6S)-1-(benzylcarbamoyl)-6-(4…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	11.04	-51.98	1	5	-1	72	369.416	4	↓ MOL2 SDF SMILES Flexibase

35895995

Analogs

34714599
34714601
34714603
34714605
35895990

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Popular Name: (3S,6R)-1-(benzylcarbamoyl)-6-(4-fluoro-3-methyl-phenyl)piperidine-3-carboxylic (3S,6R)-1-(benzylcarbamoyl)-6-(4…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	10.86	-42.9	1	5	-1	72	369.416	4	↓ MOL2 SDF SMILES Flexibase

35895996

Analogs

34714599
34714601
34714603
34714605
35895990

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-1-(benzylcarbamoyl)-6-(4-fluoro-3-methyl-phenyl)piperidine-3-carboxylic (3R,6S)-1-(benzylcarbamoyl)-6-(4…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	10.91	-42.15	1	5	-1	72	369.416	4	↓ MOL2 SDF SMILES Flexibase

35895997

Analogs

34714599
34714601
34714603
34714605
35895990

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-1-(benzylcarbamoyl)-6-(4-fluoro-3-methyl-phenyl)piperidine-3-carboxylic (3R,6R)-1-(benzylcarbamoyl)-6-(4…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	10.92	-50.62	1	5	-1	72	369.416	4	↓ MOL2 SDF SMILES Flexibase

35896242

Analogs

35896254
35896255
35896256
35896257
34716450

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Popular Name: (3R,6R)-N1-benzyl-6-(4-fluoro-3-methyl-phenyl)-N3-[(1R)-1-methylpropyl]piperidine-1,3-dicarboxamide (3R,6R)-N1-benzyl-6-(4-fluoro-3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	11.66	-10.89	2	5	0	61	425.548	6	↓ MOL2 SDF SMILES Flexibase

35896243

Analogs

35896254
35896255
35896256
35896257
34716450

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-N1-benzyl-6-(4-fluoro-3-methyl-phenyl)-N3-[(1S)-1-methylpropyl]piperidine-1,3-dicarboxamide (3R,6R)-N1-benzyl-6-(4-fluoro-3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	11.14	-15.12	2	5	0	61	425.548	6	↓ MOL2 SDF SMILES Flexibase

35896244

Analogs

35896254
35896255
35896256
35896257
34716450

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N1-benzyl-6-(4-fluoro-3-methyl-phenyl)-N3-[(1R)-1-methylpropyl]piperidine-1,3-dicarboxamide (3S,6R)-N1-benzyl-6-(4-fluoro-3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	11.08	-12.2	2	5	0	61	425.548	6	↓ MOL2 SDF SMILES Flexibase

35896245

Analogs

35896254
35896255
35896256
35896257
34716450

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N1-benzyl-6-(4-fluoro-3-methyl-phenyl)-N3-[(1S)-1-methylpropyl]piperidine-1,3-dicarboxamide (3S,6R)-N1-benzyl-6-(4-fluoro-3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	11.08	-12.16	2	5	0	61	425.548	6	↓ MOL2 SDF SMILES Flexibase

35896254

Analogs

35896255
35896256
35896257
35896214
35896215

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Popular Name: (3R,6R)-N1-benzyl-N3-ethyl-6-(4-fluoro-3-methyl-phenyl)piperidine-1,3-dicarboxamide (3R,6R)-N1-benzyl-N3-ethyl-6-(4-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	9.49	-15.46	2	5	0	61	397.494	5	↓ MOL2 SDF SMILES Flexibase

35896255

Analogs

35896256
35896257
35896214
35896215
35896216

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N1-benzyl-N3-ethyl-6-(4-fluoro-3-methyl-phenyl)piperidine-1,3-dicarboxamide (3S,6R)-N1-benzyl-N3-ethyl-6-(4-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	9.32	-12.4	2	5	0	61	397.494	5	↓ MOL2 SDF SMILES Flexibase

35896256

Analogs

35896257
35896214
35896215
35896216
35896217

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-N1-benzyl-N3-ethyl-6-(4-fluoro-3-methyl-phenyl)piperidine-1,3-dicarboxamide (3R,6S)-N1-benzyl-N3-ethyl-6-(4-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	9.41	-12.28	2	5	0	61	397.494	5	↓ MOL2 SDF SMILES Flexibase

35896257

Analogs

35896214
35896215
35896216
35896217
35896242

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N1-benzyl-N3-ethyl-6-(4-fluoro-3-methyl-phenyl)piperidine-1,3-dicarboxamide (3S,6S)-N1-benzyl-N3-ethyl-6-(4-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	9.55	-15.83	2	5	0	61	397.494	5	↓ MOL2 SDF SMILES Flexibase

66065929

Analogs

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Popular Name: (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methyl-phenyl)-N-methyl-4-(methylam (2R,4S)-N-[[3,5-bis(trifluoromet…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.199526231	0.39	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.199526231	0.39	Binding ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.65	12.36	-57.85	2	4	1	40	506.486	6	↓ MOL2 SDF SMILES Flexibase

66073959

Analogs

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Popular Name: (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methyl-phen (2R,4R)-N-[(1R)-1-[3,5-bis(trifl…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.933254301	0.34	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.933254301	0.34	Binding ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.46	14.64	-45.65	1	4	1	28	534.54	6	↓ MOL2 SDF SMILES Flexibase

ZINC 12

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