UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-1-amino-4-[4-(1-piperidylmethyl)-2-pyridyl]but-2-en-2-ol (E)-1-amino-4-[4-(1-piperidylmet…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.24 6.14 -91.92 4 4 2 62 263.385 6 ↓
Mid Mid (pH 6-8) 0.24 5.74 -42.1 3 4 1 60 262.377 6 ↓

Analogs

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Popular Name: 2-[[[1-(4-pyridylmethyl)-4-piperidyl]amino]methylene]propanedinitrile 2-[[[1-(4-pyridylmethyl)-4-piper…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.31 7.25 -64.44 2 5 1 77 268.344 4 ↓

Analogs

43893916
43893916
43893918
43893918
43893921
43893921
43893924
43893924
43893927
43893927

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Popular Name: N-[[(2S)-1-(4-pyridylmethyl)-2-piperidyl]methyl]propan-2-amine N-[[(2S)-1-(4-pyridylmethyl)-2-p…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 6.12 -40.56 2 3 1 33 248.394 5 ↓
Mid Mid (pH 6-8) 1.80 7.98 -121.94 3 3 2 34 249.402 5 ↓

Analogs

43893916
43893916
43893918
43893918
43893921
43893921
43893924
43893924
43893927
43893927

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Popular Name: N-[[(2R)-1-(4-pyridylmethyl)-2-piperidyl]methyl]propan-2-amine N-[[(2R)-1-(4-pyridylmethyl)-2-p…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 6.05 -40.16 2 3 1 33 248.394 5 ↓
Mid Mid (pH 6-8) 1.80 8.04 -120.81 3 3 2 34 249.402 5 ↓

Analogs

43968949
43968949
43968950
43968950
43968951
43968951
43968952
43968952

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Popular Name: 2-methyl-N-[[(2S)-1-(4-pyridylmethyl)-2-piperidyl]methyl]propan-1-amine 2-methyl-N-[[(2S)-1-(4-pyridylme…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 7.08 -42.79 2 3 1 33 262.421 6 ↓
Mid Mid (pH 6-8) 1.90 8.91 -126.53 3 3 2 34 263.429 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R)-1-(4-pyridylmethyl)-2-piperidyl]methyl]propan-1-amine 2-methyl-N-[[(2R)-1-(4-pyridylme…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 6.91 -42.33 2 3 1 33 262.421 6 ↓
Mid Mid (pH 6-8) 1.90 8.96 -125.53 3 3 2 34 263.429 6 ↓

Analogs

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Popular Name: 2-methoxy-N-[[(2S)-1-(4-pyridylmethyl)-2-piperidyl]methyl]ethanamine 2-methoxy-N-[[(2S)-1-(4-pyridylm…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 5.41 -35.16 2 4 1 39 264.393 7 ↓
Mid Mid (pH 6-8) 0.77 4.76 -41.27 2 4 1 42 264.393 7 ↓
Mid Mid (pH 6-8) 0.77 6.6 -120.28 3 4 2 43 265.401 7 ↓

Analogs

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Popular Name: 2-methoxy-N-[[(2R)-1-(4-pyridylmethyl)-2-piperidyl]methyl]ethanamine 2-methoxy-N-[[(2R)-1-(4-pyridylm…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 5.35 -35.49 2 4 1 39 264.393 7 ↓
Mid Mid (pH 6-8) 0.77 6.63 -123.98 3 4 2 43 265.401 7 ↓
Mid Mid (pH 6-8) 0.77 4.72 -42.63 2 4 1 42 264.393 7 ↓

Analogs

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Popular Name: 3-piperidinemethanamine, N-ethyl-1-(4-pyridinylmethyl)- 3-piperidinemethanamine, N-ethyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.03 4.99 -41.38 2 3 1 33 234.367 5 ↓
Mid Mid (pH 6-8) 1.03 7.23 -107.81 3 3 2 34 235.375 5 ↓

Analogs

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Popular Name: 3-piperidinemethanamine, N-ethyl-1-(4-pyridinylmethyl)- 3-piperidinemethanamine, N-ethyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.03 4.99 -41.4 2 3 1 33 234.367 5 ↓
Mid Mid (pH 6-8) 1.03 7.22 -107.84 3 3 2 34 235.375 5 ↓

Analogs

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Popular Name: N-[[(3S)-1-(4-pyridylmethyl)-3-piperidyl]methyl]propan-2-amine N-[[(3S)-1-(4-pyridylmethyl)-3-p…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.52 -40.2 2 3 1 33 248.394 5 ↓
Mid Mid (pH 6-8) 1.68 7.75 -107.28 3 3 2 34 249.402 5 ↓

Analogs

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Popular Name: N-[[(3R)-1-(4-pyridylmethyl)-3-piperidyl]methyl]propan-2-amine N-[[(3R)-1-(4-pyridylmethyl)-3-p…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.51 -40.11 2 3 1 33 248.394 5 ↓
Mid Mid (pH 6-8) 1.68 7.74 -107.53 3 3 2 34 249.402 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3S)-1-(4-pyridylmethyl)-3-piperidyl]methyl]propan-1-amine 2-methyl-N-[[(3S)-1-(4-pyridylme…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.78 6.43 -42.37 2 3 1 33 262.421 6 ↓
Mid Mid (pH 6-8) 1.78 8.68 -110.77 3 3 2 34 263.429 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3R)-1-(4-pyridylmethyl)-3-piperidyl]methyl]propan-1-amine 2-methyl-N-[[(3R)-1-(4-pyridylme…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.78 6.43 -42.42 2 3 1 33 262.421 6 ↓
Mid Mid (pH 6-8) 1.78 8.67 -110.71 3 3 2 34 263.429 6 ↓

Analogs

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Popular Name: 4-piperidinemethanamine, N-ethyl-1-(4-pyridinylmethyl)- 4-piperidinemethanamine, N-ethyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.03 7.25 -103.53 3 3 2 34 235.375 5 ↓
Hi High (pH 8-9.5) 1.03 5 -40.69 2 3 1 33 234.367 5 ↓

Analogs

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Popular Name: N-[[1-(4-pyridylmethyl)-4-piperidyl]methyl]propan-2-amine N-[[1-(4-pyridylmethyl)-4-piperi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 7.77 -103.11 3 3 2 34 249.402 5 ↓
Hi High (pH 8-9.5) 1.68 5.53 -39.62 2 3 1 33 248.394 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[1-(4-pyridylmethyl)-4-piperidyl]methyl]propan-2-amine 2-methyl-N-[[1-(4-pyridylmethyl)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 8.19 -102.79 3 3 2 34 263.429 5 ↓
Hi High (pH 8-9.5) 2.20 5.94 -38.25 2 3 1 33 262.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-(4-pyridylmethyl)-4-piperidyl]methyl]propan-1-amine 2-methyl-N-[[1-(4-pyridylmethyl)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.78 8.69 -106.19 3 3 2 34 263.429 6 ↓
Hi High (pH 8-9.5) 1.78 6.44 -41.65 2 3 1 33 262.421 6 ↓

Analogs

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Popular Name: 2-methoxy-N-[[1-(4-pyridylmethyl)-4-piperidyl]methyl]ethanamine 2-methoxy-N-[[1-(4-pyridylmethyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.64 6.37 -103.11 3 4 2 43 265.401 7 ↓
Hi High (pH 8-9.5) 0.64 4.13 -40.81 2 4 1 42 264.393 7 ↓
Hi High (pH 8-9.5) 0.64 5.02 -40.66 2 4 1 39 264.393 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[1-(4-pyridylmethyl)-4-piperidyl]methyl]propanamide 2-methyl-N-[[1-(4-pyridylmethyl)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 7.12 -52.58 2 4 1 46 276.404 5 ↓

Analogs

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Popular Name: 4-ethyl-1-(4-pyridylmethyl)piperidine-4-carboxylic 4-ethyl-1-(4-pyridylmethyl)piper…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 7.86 -46.34 1 4 0 57 248.326 4 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(4-pyridylmethyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(4-pyridylmethyl)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 8.06 -41.07 1 4 0 57 248.326 4 ↓
Hi High (pH 8-9.5) 1.05 6.46 -46.04 0 4 -1 56 247.318 4 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(4-pyridylmethyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(4-pyridylmethyl)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 8.11 -41.98 1 4 0 57 248.326 4 ↓
Hi High (pH 8-9.5) 1.05 6.45 -47.9 0 4 -1 56 247.318 4 ↓

Analogs

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Popular Name: (3S)-3-propyl-1-(4-pyridylmethyl)piperidine-3-carboxylic (3S)-3-propyl-1-(4-pyridylmethyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 8.76 -50.01 1 4 0 57 262.353 5 ↓
Hi High (pH 8-9.5) 1.61 6.9 -45.63 0 4 -1 56 261.345 5 ↓

Analogs

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Popular Name: (3R)-3-propyl-1-(4-pyridylmethyl)piperidine-3-carboxylic (3R)-3-propyl-1-(4-pyridylmethyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 8.88 -41.88 1 4 0 57 262.353 5 ↓
Hi High (pH 8-9.5) 1.61 7.22 -48.27 0 4 -1 56 261.345 5 ↓

Analogs

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Popular Name: (1R,2S)-1-(4-ethyl-4-methyl-1-piperidyl)-1-(4-pyridyl)butan-2-amine (1R,2S)-1-(4-ethyl-4-methyl-1-pi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 7.12 -33.96 3 3 1 43 276.448 5 ↓
Mid Mid (pH 6-8) 2.27 5.79 -41.53 3 3 1 44 276.448 5 ↓
Mid Mid (pH 6-8) 2.27 7.52 -126.35 4 3 2 45 277.456 5 ↓

Analogs

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Popular Name: (1R,2R)-1-(4-ethyl-4-methyl-1-piperidyl)-1-(4-pyridyl)butan-2-amine (1R,2R)-1-(4-ethyl-4-methyl-1-pi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 6.95 -37.24 3 3 1 43 276.448 5 ↓
Mid Mid (pH 6-8) 2.27 5.8 -44.49 3 3 1 44 276.448 5 ↓
Mid Mid (pH 6-8) 2.27 7.25 -122.34 4 3 2 45 277.456 5 ↓

Analogs

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Popular Name: (1S,2S)-1-(4-ethyl-4-methyl-1-piperidyl)-1-(4-pyridyl)butan-2-amine (1S,2S)-1-(4-ethyl-4-methyl-1-pi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 6.9 -35.06 3 3 1 43 276.448 5 ↓
Mid Mid (pH 6-8) 2.27 7.23 -122.3 4 3 2 45 277.456 5 ↓
Mid Mid (pH 6-8) 2.27 5.8 -44.55 3 3 1 44 276.448 5 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-ethyl-4-methyl-1-piperidyl)-1-(4-pyridyl)butan-2-amine (1S,2R)-1-(4-ethyl-4-methyl-1-pi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 7.24 -37.59 3 3 1 43 276.448 5 ↓
Mid Mid (pH 6-8) 2.27 7.56 -126.98 4 3 2 45 277.456 5 ↓
Mid Mid (pH 6-8) 2.27 5.84 -41.86 3 3 1 44 276.448 5 ↓

Analogs

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Popular Name: (2R)-2-(4-ethyl-4-methyl-1-piperidyl)-2-(4-pyridyl)ethanamine (2R)-2-(4-ethyl-4-methyl-1-piper…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 3.9 -47.18 3 3 1 44 248.394 4 ↓
Hi High (pH 8-9.5) 1.34 3.94 -3.2 2 3 0 42 247.386 4 ↓
Mid Mid (pH 6-8) 1.34 5.5 -37.62 3 3 1 43 248.394 4 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-4-methyl-1-piperidyl)-2-(4-pyridyl)ethanamine (2S)-2-(4-ethyl-4-methyl-1-piper…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 3.88 -47.22 3 3 1 44 248.394 4 ↓
Hi High (pH 8-9.5) 1.34 3.8 -3.04 2 3 0 42 247.386 4 ↓
Mid Mid (pH 6-8) 1.34 6.13 -33.83 3 3 1 43 248.394 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-ethyl-4-methyl-1-piperidyl)-1-(4-pyridyl)propan-2-amine (1S,2R)-1-(4-ethyl-4-methyl-1-pi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 5.05 -42.48 3 3 1 44 262.421 4 ↓
Hi High (pH 8-9.5) 1.74 4.63 -2.14 2 3 0 42 261.413 4 ↓
Mid Mid (pH 6-8) 1.74 6.75 -126.56 4 3 2 45 263.429 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(4-ethyl-4-methyl-1-piperidyl)-1-(4-pyridyl)propan-2-amine (1R,2R)-1-(4-ethyl-4-methyl-1-pi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 4.87 -44.68 3 3 1 44 262.421 4 ↓
Hi High (pH 8-9.5) 1.74 4.55 -2.4 2 3 0 42 261.413 4 ↓
Mid Mid (pH 6-8) 1.74 6.09 -36.71 3 3 1 43 262.421 4 ↓

Analogs

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Popular Name: (1S,2S)-1-(4-ethyl-4-methyl-1-piperidyl)-1-(4-pyridyl)propan-2-amine (1S,2S)-1-(4-ethyl-4-methyl-1-pi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 5.02 -44.89 3 3 1 44 262.421 4 ↓
Hi High (pH 8-9.5) 1.74 4.7 -2 2 3 0 42 261.413 4 ↓
Mid Mid (pH 6-8) 1.74 6.4 -122.3 4 3 2 45 263.429 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(4-ethyl-4-methyl-1-piperidyl)-1-(4-pyridyl)propan-2-amine (1R,2S)-1-(4-ethyl-4-methyl-1-pi…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 4.17 -43.76 3 3 1 44 262.421 4 ↓
Hi High (pH 8-9.5) 1.74 3.9 -2.99 2 3 0 42 261.413 4 ↓
Mid Mid (pH 6-8) 1.74 6.73 -126.77 4 3 2 45 263.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4,4-diethyl-1-piperidyl)-1-(4-pyridyl)butan-2-amine (1R,2S)-1-(4,4-diethyl-1-piperid…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 7.59 -34.54 3 3 1 43 290.475 6 ↓
Mid Mid (pH 6-8) 2.61 6.3 -41.72 3 3 1 44 290.475 6 ↓
Mid Mid (pH 6-8) 2.61 8.02 -128.14 4 3 2 45 291.483 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4,4-diethyl-1-piperidyl)-1-(4-pyridyl)butan-2-amine (1R,2R)-1-(4,4-diethyl-1-piperid…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 7.45 -37.78 3 3 1 43 290.475 6 ↓
Mid Mid (pH 6-8) 2.61 6.22 -44.34 3 3 1 44 290.475 6 ↓
Mid Mid (pH 6-8) 2.61 7.75 -123.73 4 3 2 45 291.483 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4,4-diethyl-1-piperidyl)-1-(4-pyridyl)butan-2-amine (1S,2S)-1-(4,4-diethyl-1-piperid…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 7.4 -35.67 3 3 1 43 290.475 6 ↓
Mid Mid (pH 6-8) 2.61 6.21 -44.35 3 3 1 44 290.475 6 ↓
Mid Mid (pH 6-8) 2.61 7.73 -123.78 4 3 2 45 291.483 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4,4-diethyl-1-piperidyl)-1-(4-pyridyl)butan-2-amine (1S,2R)-1-(4,4-diethyl-1-piperid…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 7.7 -38.27 3 3 1 43 290.475 6 ↓
Mid Mid (pH 6-8) 2.61 8.03 -128.72 4 3 2 45 291.483 6 ↓
Mid Mid (pH 6-8) 2.61 6.32 -42.09 3 3 1 44 290.475 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4,4-diethyl-1-piperidyl)-2-(4-pyridyl)ethanamine (2R)-2-(4,4-diethyl-1-piperidyl)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 4.18 -49.3 3 3 1 44 262.421 5 ↓
Hi High (pH 8-9.5) 1.67 4.05 -3.08 2 3 0 42 261.413 5 ↓
Mid Mid (pH 6-8) 1.67 6.58 -34.4 3 3 1 43 262.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4,4-diethyl-1-piperidyl)-2-(4-pyridyl)ethanamine (2S)-2-(4,4-diethyl-1-piperidyl)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 4.39 -47.41 3 3 1 44 262.421 5 ↓
Hi High (pH 8-9.5) 1.67 4.2 -3.35 2 3 0 42 261.413 5 ↓
Mid Mid (pH 6-8) 1.67 5.96 -38.42 3 3 1 43 262.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4,4-diethyl-1-piperidyl)-1-(4-pyridyl)propan-2-amine (1S,2R)-1-(4,4-diethyl-1-piperid…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 4.76 -43.74 3 3 1 44 276.448 5 ↓
Hi High (pH 8-9.5) 2.07 4.45 -2.34 2 3 0 42 275.44 5 ↓
Mid Mid (pH 6-8) 2.07 7.22 -128.13 4 3 2 45 277.456 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4,4-diethyl-1-piperidyl)-1-(4-pyridyl)propan-2-amine (1R,2R)-1-(4,4-diethyl-1-piperid…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 5.47 -44.83 3 3 1 44 276.448 5 ↓
Hi High (pH 8-9.5) 2.07 4.92 -2.46 2 3 0 42 275.44 5 ↓
Mid Mid (pH 6-8) 2.07 6.58 -37.32 3 3 1 43 276.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4,4-diethyl-1-piperidyl)-1-(4-pyridyl)propan-2-amine (1S,2S)-1-(4,4-diethyl-1-piperid…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 5.33 -44.88 3 3 1 44 276.448 5 ↓
Hi High (pH 8-9.5) 2.07 5.12 -1.95 2 3 0 42 275.44 5 ↓
Mid Mid (pH 6-8) 2.07 6.87 -123.39 4 3 2 45 277.456 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4,4-diethyl-1-piperidyl)-1-(4-pyridyl)propan-2-amine (1R,2S)-1-(4,4-diethyl-1-piperid…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 5.5 -42.69 3 3 1 44 276.448 5 ↓
Hi High (pH 8-9.5) 2.07 4.8 -2.14 2 3 0 42 275.44 5 ↓
Mid Mid (pH 6-8) 2.07 6.95 -37.48 3 3 1 43 276.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[(4,4-diethyl-1-piperidyl)methyl]pyridine 2-chloro-4-[(4,4-diethyl-1-piper…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.70 8.8 -44.3 1 2 1 17 267.824 4 ↓
Hi High (pH 8-9.5) 3.70 6.54 -3.8 0 2 0 16 266.816 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-ethyl-4-methyl-1-piperidyl)methyl]pyridin-2-amine 4-[(4-ethyl-4-methyl-1-piperidyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.64 -38.84 3 3 1 43 234.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-ethyl-4-methyl-1-piperidyl)methyl]-N-methyl-pyridin-2-amine 4-[(4-ethyl-4-methyl-1-piperidyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 7.55 -38.78 2 3 1 29 248.394 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-[(4-ethyl-4-methyl-1-piperidyl)methyl]pyridin-2-amine N-ethyl-4-[(4-ethyl-4-methyl-1-p…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 8.35 -38.76 2 3 1 29 262.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-ethyl-4-methyl-1-piperidyl)methyl]-N-propyl-pyridin-2-amine 4-[(4-ethyl-4-methyl-1-piperidyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.42 9.12 -38.56 2 3 1 29 276.448 6 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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