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Analogs

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Popular Name: 1-(pyrazin-2-ylmethyl)piperidin-4-amine hydrochloride 1-(pyrazin-2-ylmethyl)piperidin-…

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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) -0.46 -0.08 -44.89 3 4 1 57 193.274 2 ↓
Mid Mid (pH 6-8) -0.46 1.88 -36.9 3 4 1 56 193.274 2 ↓

Analogs

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Popular Name: 1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine 1-[(5-methylpyrazin-2-yl)methyl]…

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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 0.53 -45.01 3 4 1 57 207.301 2 ↓
Lo Low (pH 4.5-6) -0.24 2.81 -107.98 4 4 2 58 208.309 2 ↓

Analogs

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Popular Name: N-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine N-methyl-1-[(5-methylpyrazin-2-y…

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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) 0.67 1.82 -40.61 2 4 1 46 221.328 3 ↓
Lo Low (pH 4.5-6) 0.67 4.05 -104 3 4 2 47 222.336 3 ↓

Analogs

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Popular Name: N-ethyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine N-ethyl-1-[(5-methylpyrazin-2-yl…

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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 2.67 -39.42 2 4 1 46 235.355 4 ↓
Lo Low (pH 4.5-6) 1.05 4.91 -104.79 3 4 2 47 236.363 4 ↓

Analogs

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Popular Name: 1-[(5-methylpyrazin-2-yl)methyl]-N-propyl-piperidin-4-amine 1-[(5-methylpyrazin-2-yl)methyl]…

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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) 1.55 3.43 -40.31 2 4 1 46 249.382 5 ↓
Lo Low (pH 4.5-6) 1.55 5.67 -106.61 3 4 2 47 250.39 5 ↓

Analogs

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Popular Name: (3R,4S)-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (3R,4S)-3-methyl-1-[(5-methylpyr…

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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 0.91 -46.36 3 4 1 57 221.328 2 ↓
Lo Low (pH 4.5-6) 0.24 3.14 -114.78 4 4 2 58 222.336 2 ↓

Analogs

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Popular Name: (3R,4R)-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (3R,4R)-3-methyl-1-[(5-methylpyr…

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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 0.73 -44.88 3 4 1 57 221.328 2 ↓
Lo Low (pH 4.5-6) 0.24 2.96 -107.58 4 4 2 58 222.336 2 ↓

Analogs

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Popular Name: (3R,4S)-N,3-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (3R,4S)-N,3-dimethyl-1-[(5-methy…

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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) 1.15 3.32 -39.56 2 4 1 46 235.355 3 ↓
Lo Low (pH 4.5-6) 1.15 5.24 -101.86 3 4 2 47 236.363 3 ↓

Analogs

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Popular Name: (3R,4R)-N,3-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (3R,4R)-N,3-dimethyl-1-[(5-methy…

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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) 1.15 2.44 -39.73 2 4 1 46 235.355 3 ↓
Lo Low (pH 4.5-6) 1.15 4.67 -102.95 3 4 2 47 236.363 3 ↓

Analogs

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Popular Name: (3S,4R)-N-ethyl-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (3S,4R)-N-ethyl-3-methyl-1-[(5-m…

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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) 1.52 3.75 -39.3 2 4 1 46 249.382 4 ↓
Lo Low (pH 4.5-6) 1.52 5.63 -103.87 3 4 2 47 250.39 4 ↓

Analogs

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Popular Name: (3S,4S)-N-ethyl-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (3S,4S)-N-ethyl-3-methyl-1-[(5-m…

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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) 1.52 3.71 -37.61 2 4 1 46 249.382 4 ↓
Lo Low (pH 4.5-6) 1.52 5.99 -102.83 3 4 2 47 250.39 4 ↓

Analogs

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Popular Name: (3S,4R)-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-N-propyl-piperidin-4-amine (3S,4R)-3-methyl-1-[(5-methylpyr…

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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) 2.02 4.51 -40.08 2 4 1 46 263.409 5 ↓
Lo Low (pH 4.5-6) 2.02 6.39 -105.63 3 4 2 47 264.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-N-propyl-piperidin-4-amine (3S,4S)-3-methyl-1-[(5-methylpyr…

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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) 2.02 4.47 -38.36 2 4 1 46 263.409 5 ↓
Lo Low (pH 4.5-6) 2.02 6.75 -104.6 3 4 2 47 264.417 5 ↓

Analogs

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Popular Name: (2S,4S)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (2S,4S)-2-methyl-1-[(5-methylpyr…

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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) 0.09 1.15 -45.16 3 4 1 57 221.328 2 ↓
Lo Low (pH 4.5-6) 0.09 3.3 -106.26 4 4 2 58 222.336 2 ↓

Analogs

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Popular Name: (2S,4R)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (2S,4R)-2-methyl-1-[(5-methylpyr…

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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) 0.09 1.29 -44.79 3 4 1 57 221.328 2 ↓
Lo Low (pH 4.5-6) 0.09 3.43 -110.59 4 4 2 58 222.336 2 ↓

Analogs

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Popular Name: (2S,4S)-N,2-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (2S,4S)-N,2-dimethyl-1-[(5-methy…

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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) 1.00 2.86 -40.15 2 4 1 46 235.355 3 ↓
Lo Low (pH 4.5-6) 1.00 5 -101.62 3 4 2 47 236.363 3 ↓

Analogs

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Popular Name: (2S,4R)-N,2-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (2S,4R)-N,2-dimethyl-1-[(5-methy…

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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) 1.00 2.1 -40.67 2 4 1 46 235.355 3 ↓
Lo Low (pH 4.5-6) 1.00 4.19 -101.72 3 4 2 47 236.363 3 ↓

Analogs

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Popular Name: (2R,4R)-N-ethyl-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (2R,4R)-N-ethyl-2-methyl-1-[(5-m…

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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) 1.38 3.3 -39.77 2 4 1 46 249.382 4 ↓
Lo Low (pH 4.5-6) 1.38 5.4 -103.71 3 4 2 47 250.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N-ethyl-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-amine (2R,4S)-N-ethyl-2-methyl-1-[(5-m…

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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) 1.38 3.38 -38.85 2 4 1 46 249.382 4 ↓
Lo Low (pH 4.5-6) 1.38 5.52 -102.57 3 4 2 47 250.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]-N-propyl-piperidin-4-amine (2R,4R)-2-methyl-1-[(5-methylpyr…

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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) 1.88 4.06 -40.66 2 4 1 46 263.409 5 ↓
Lo Low (pH 4.5-6) 1.88 6.16 -105.48 3 4 2 47 264.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]-N-propyl-piperidin-4-amine (2R,4S)-2-methyl-1-[(5-methylpyr…

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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) 1.88 4.14 -39.71 2 4 1 46 263.409 5 ↓
Lo Low (pH 4.5-6) 1.88 6.28 -104.51 3 4 2 47 264.417 5 ↓

Analogs

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Popular Name: (3R,4R)-4-methyl-1-(pyrazin-2-ylmethyl)piperidin-3-amine (3R,4R)-4-methyl-1-(pyrazin-2-yl…

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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) 0.02 0.77 -40.08 3 4 1 57 207.301 2 ↓
Mid Mid (pH 6-8) 0.02 2.41 -34.3 3 4 1 56 207.301 2 ↓
Lo Low (pH 4.5-6) 0.02 2.76 -116.55 4 4 2 58 208.309 2 ↓

Analogs

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Popular Name: (3R,4S)-4-methyl-1-(pyrazin-2-ylmethyl)piperidin-3-amine (3R,4S)-4-methyl-1-(pyrazin-2-yl…

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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) 0.02 0.55 -46.97 3 4 1 57 207.301 2 ↓
Mid Mid (pH 6-8) 0.02 2.54 -35.41 3 4 1 56 207.301 2 ↓
Lo Low (pH 4.5-6) 0.02 2.83 -118.18 4 4 2 58 208.309 2 ↓

Analogs

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Popular Name: 2-[(2R)-1-(pyrazin-2-ylmethyl)-2-piperidyl]ethanamine 2-[(2R)-1-(pyrazin-2-ylmethyl)-2…

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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 1.24 -50.37 3 4 1 57 221.328 4 ↓
Mid Mid (pH 6-8) 0.24 3.4 -110.79 4 4 2 58 222.336 4 ↓

Analogs

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Popular Name: 2-[(2S)-1-(pyrazin-2-ylmethyl)-2-piperidyl]ethanamine 2-[(2S)-1-(pyrazin-2-ylmethyl)-2…

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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 1.31 -44.03 3 4 1 57 221.328 4 ↓
Mid Mid (pH 6-8) 0.24 2.94 -108.24 4 4 2 58 222.336 4 ↓

Analogs

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Popular Name: [(2R,6R)-6-methyl-1-(pyrazin-2-ylmethyl)-2-piperidyl]methanamine [(2R,6R)-6-methyl-1-(pyrazin-2-y…

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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) 0.30 1.35 -43.36 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.30 2.85 -109.44 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: [(2R,6S)-6-methyl-1-(pyrazin-2-ylmethyl)-2-piperidyl]methanamine [(2R,6S)-6-methyl-1-(pyrazin-2-y…

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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) 0.30 1.56 -48.81 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.30 3.35 -123.71 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: [(2S,6R)-6-methyl-1-(pyrazin-2-ylmethyl)-2-piperidyl]methanamine [(2S,6R)-6-methyl-1-(pyrazin-2-y…

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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) 0.30 1.03 -42.15 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.30 2.81 -115.87 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: [(2S,6S)-6-methyl-1-(pyrazin-2-ylmethyl)-2-piperidyl]methanamine [(2S,6S)-6-methyl-1-(pyrazin-2-y…

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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) 0.30 0.69 -49.82 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.30 2.81 -117.29 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: 2-[(3R)-1-(pyrazin-2-ylmethyl)-3-piperidyl]ethanamine 2-[(3R)-1-(pyrazin-2-ylmethyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.12 3.09 -99.09 4 4 2 58 222.336 4 ↓
Hi High (pH 8-9.5) 0.12 0.85 -47 3 4 1 57 221.328 4 ↓

Analogs

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Popular Name: 2-[(3S)-1-(pyrazin-2-ylmethyl)-3-piperidyl]ethanamine 2-[(3S)-1-(pyrazin-2-ylmethyl)-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.12 3.56 -100.11 4 4 2 58 222.336 4 ↓
Hi High (pH 8-9.5) 0.12 1.28 -47.55 3 4 1 57 221.328 4 ↓

Analogs

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Popular Name: (1S)-1-[(3R)-1-(pyrazin-2-ylmethyl)-3-piperidyl]ethanamine (1S)-1-[(3R)-1-(pyrazin-2-ylmeth…

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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) 0.25 1.21 -47.96 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.25 3.48 -115.37 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: (1R)-1-[(3R)-1-(pyrazin-2-ylmethyl)-3-piperidyl]ethanamine (1R)-1-[(3R)-1-(pyrazin-2-ylmeth…

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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) 0.25 1.32 -46.67 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.25 3.6 -113.05 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: (1S)-1-[(3S)-1-(pyrazin-2-ylmethyl)-3-piperidyl]ethanamine (1S)-1-[(3S)-1-(pyrazin-2-ylmeth…

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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) 0.25 0.91 -47.42 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.25 3.13 -113.12 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: (1R)-1-[(3S)-1-(pyrazin-2-ylmethyl)-3-piperidyl]ethanamine (1R)-1-[(3S)-1-(pyrazin-2-ylmeth…

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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) 0.25 0.8 -45.95 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.25 3.02 -112.83 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: [(2S,3R)-3-methyl-1-(pyrazin-2-ylmethyl)-2-piperidyl]methanamine [(2S,3R)-3-methyl-1-(pyrazin-2-y…

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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) 0.21 1.07 -48.99 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.21 2.8 -118.62 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: [(2S,3S)-3-methyl-1-(pyrazin-2-ylmethyl)-2-piperidyl]methanamine [(2S,3S)-3-methyl-1-(pyrazin-2-y…

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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) 0.21 1.27 -42.03 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.21 3.14 -117.81 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: [(3R,6R)-6-methyl-1-(pyrazin-2-ylmethyl)-3-piperidyl]methanamine [(3R,6R)-6-methyl-1-(pyrazin-2-y…

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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) 0.18 0.97 -44.64 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.18 3.1 -100.47 4 4 2 58 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,6S)-6-methyl-1-(pyrazin-2-ylmethyl)-3-piperidyl]methanamine [(3R,6S)-6-methyl-1-(pyrazin-2-y…

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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) 0.18 1.26 -44.64 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.18 3.42 -100.23 4 4 2 58 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R)-6-methyl-1-(pyrazin-2-ylmethyl)-3-piperidyl]methanamine [(3S,6R)-6-methyl-1-(pyrazin-2-y…

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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) 0.18 0.86 -46.2 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.18 2.96 -102.52 4 4 2 58 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6S)-6-methyl-1-(pyrazin-2-ylmethyl)-3-piperidyl]methanamine [(3S,6S)-6-methyl-1-(pyrazin-2-y…

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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) 0.18 0.54 -46.21 3 4 1 57 221.328 3 ↓
Mid Mid (pH 6-8) 0.18 2.66 -101.55 4 4 2 58 222.336 3 ↓

Analogs

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Popular Name: 2-[1-(pyrazin-2-ylmethyl)-4-piperidyl]ethanamine 2-[1-(pyrazin-2-ylmethyl)-4-pipe…

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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) 0.30 3.58 -96.71 4 4 2 58 222.336 4 ↓
Hi High (pH 8-9.5) 0.30 1.31 -46.66 3 4 1 57 221.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[1-(pyrazin-2-ylmethyl)-4-piperidyl]ethanamine N-methyl-2-[1-(pyrazin-2-ylmethy…

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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) 1.28 5 -92.46 3 4 2 47 236.363 5 ↓
Hi High (pH 8-9.5) 1.28 2.77 -41.97 2 4 1 46 235.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2S)-1-(pyrazin-2-ylmethyl)-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-(pyrazin-2-yl…

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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) 1.23 3.22 -39.82 2 4 1 46 235.355 5 ↓
Mid Mid (pH 6-8) 1.23 4.82 -103.85 3 4 2 47 236.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-(pyrazin-2-ylmethyl)-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-(pyrazin-2-yl…

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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) 1.23 3.11 -45.64 2 4 1 46 235.355 5 ↓
Mid Mid (pH 6-8) 1.23 5.28 -106.92 3 4 2 47 236.363 5 ↓

Parameters Provided:

ring.id = 110347
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 110347 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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