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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-(pyridin-3-ylmethyl)piperazine 3-methyl-1-(pyridin-3-ylmethyl)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) 0.48 2.44 -38.08 2 3 1 33 192.286 2 ↓
Hi High (pH 8-9.5) 0.48 1.15 -4.02 1 3 0 28 191.278 2 ↓
Lo Low (pH 4.5-6) 0.48 2.9 -84.48 3 3 2 34 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-(pyridin-3-ylmethyl)piperazine 3-methyl-1-(pyridin-3-ylmethyl)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) 0.48 2.51 -39.14 2 3 1 33 192.286 2 ↓
Hi High (pH 8-9.5) 0.48 1.23 -4.06 1 3 0 28 191.278 2 ↓
Lo Low (pH 4.5-6) 0.48 2.98 -82.65 3 3 2 34 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-3,5-dimethyl-1-(3-pyridylmethyl)piperazine (3S,5R)-3,5-dimethyl-1-(3-pyridy…

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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) 0.81 3.08 -36.05 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.81 1.89 -3.87 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.81 3.55 -82.45 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3,5-dimethyl-1-(3-pyridylmethyl)piperazine (3S,5S)-3,5-dimethyl-1-(3-pyridy…

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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) 0.81 3.46 -38.22 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.81 2.26 -3.68 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.81 3.93 -81.54 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-3,5-dimethyl-1-(3-pyridylmethyl)piperazine (3R,5R)-3,5-dimethyl-1-(3-pyridy…

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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) 0.81 3.39 -37.08 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.81 2.19 -3.63 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.81 3.86 -83.55 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-2,5-dimethyl-1-(3-pyridylmethyl)piperazine (2R,5R)-2,5-dimethyl-1-(3-pyridy…

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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) 0.81 3.26 -39.37 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.81 2.01 -3.65 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.81 3.73 -84.96 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-2,5-dimethyl-1-(3-pyridylmethyl)piperazine (2S,5R)-2,5-dimethyl-1-(3-pyridy…

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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) 0.81 3.06 -39.29 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.81 1.79 -3.9 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.81 3.53 -82.21 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-2,5-dimethyl-1-(3-pyridylmethyl)piperazine (2R,5S)-2,5-dimethyl-1-(3-pyridy…

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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) 0.81 2.99 -38.39 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.81 1.73 -3.99 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.81 3.46 -83.86 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-2,5-dimethyl-1-(3-pyridylmethyl)piperazine (2S,5S)-2,5-dimethyl-1-(3-pyridy…

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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) 0.81 2.89 -37.96 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.81 1.78 -3.72 1 3 0 28 205.305 2 ↓
Lo Low (pH 4.5-6) 0.81 3.36 -83.12 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6-methyl-3-pyridyl)methyl]piperazine 1-[(6-methyl-3-pyridyl)methyl]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) -0.15 2.37 -40.45 2 3 1 33 192.286 2 ↓
Hi High (pH 8-9.5) -0.15 1.01 -4.36 1 3 0 28 191.278 2 ↓
Lo Low (pH 4.5-6) -0.15 2.81 -83.57 3 3 2 34 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-((5-Bromopyridin-3-yl)methyl)piperazine 1-((5-Bromopyridin-3-yl)methyl)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) 0.76 2.36 -41.08 2 3 1 33 257.155 2 ↓
Hi High (pH 8-9.5) 0.76 1.01 -3.14 1 3 0 28 256.147 2 ↓

Analogs

36770868
36770868
36770869
36770869
36770979
36770979
36771006
36771006

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-(3-pyridylmethyl)piperazine 1-isopropyl-4-(3-pyridylmethyl)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) 1.07 5.1 -34.58 1 3 1 21 220.34 3 ↓
Hi High (pH 8-9.5) 1.07 2.86 -3.88 0 3 0 19 219.332 3 ↓
Mid Mid (pH 6-8) 1.07 5.24 -38.06 1 3 1 21 220.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-amino-1-[4-(3-pyridylmethyl)piperazin-1-yl]butan-2-ol (2R)-4-amino-1-[4-(3-pyridylmeth…

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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) -1.54 0.44 -92.56 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.54 0.48 -102.27 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.54 -1.81 -46.57 4 5 1 67 265.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-amino-1-[4-(3-pyridylmethyl)piperazin-1-yl]butan-2-ol (2S)-4-amino-1-[4-(3-pyridylmeth…

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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) -1.54 0.36 -93.3 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.54 0.42 -102.48 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.54 -1.89 -46.63 4 5 1 67 265.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[4-[(6-chloro-3-pyridyl)methyl]piperazin-1-yl]acetamide N-allyl-2-[4-[(6-chloro-3-pyridy…

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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 4.33 -46.35 2 5 1 50 309.821 6 ↓
Hi High (pH 8-9.5) 1.67 1.83 -10.93 1 5 0 48 308.813 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-1-[4-(3-pyridylmethyl)piperazin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-(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) 1.07 4.89 -9.09 0 4 0 36 281.787 4 ↓
Lo Low (pH 4.5-6) 1.07 7.1 -51.33 1 4 1 38 282.795 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-1-[4-(3-pyridylmethyl)piperazin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-(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) 1.07 4.91 -8.55 0 4 0 36 281.787 4 ↓
Lo Low (pH 4.5-6) 1.07 7.12 -50.27 1 4 1 38 282.795 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6-chloro-3-pyridyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine 1-[(6-chloro-3-pyridyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 3.41 -6.21 0 3 0 19 293.72 4 ↓
Mid Mid (pH 6-8) 2.34 5.66 -48.07 1 3 1 21 294.728 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-1-[4-(3-pyridylmethyl)piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-(3-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) -0.20 3.95 -47.48 2 5 1 53 277.392 6 ↓
Lo Low (pH 4.5-6) -0.20 6.16 -105.45 3 5 2 54 278.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-2-methyl-1-[4-(3-pyridylmethyl)piperazin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[4-(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) 0.69 3.75 -38.62 2 5 1 53 291.419 5 ↓
Hi High (pH 8-9.5) 0.69 3.82 -8.02 1 5 0 48 290.411 5 ↓
Lo Low (pH 4.5-6) 0.69 5.97 -100.14 3 5 2 54 292.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-1-[4-(3-pyridylmethyl)piperazin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[4-(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) 0.31 2.93 -39.81 2 5 1 53 277.392 4 ↓
Hi High (pH 8-9.5) 0.31 3.04 -8.34 1 5 0 48 276.384 4 ↓
Lo Low (pH 4.5-6) 0.31 5.15 -100.29 3 5 2 54 278.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-methoxy-3-pyridyl)methyl]piperazine 1-[(2-methoxy-3-pyridyl)methyl]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) 0.15 0.4 -41.04 2 4 1 42 208.285 3 ↓
Hi High (pH 8-9.5) 0.15 -0.95 -5.43 1 4 0 37 207.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[4-(3-pyridylmethyl)piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-(3-pyridylmeth…

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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) 1.32 5.11 -8.62 0 4 0 36 326.238 4 ↓
Lo Low (pH 4.5-6) 1.32 7.33 -48.67 1 4 1 38 327.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[4-(3-pyridylmethyl)piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-(3-pyridylmeth…

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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) 1.32 5.07 -8.09 0 4 0 36 326.238 4 ↓
Lo Low (pH 4.5-6) 1.32 7.28 -48.09 1 4 1 38 327.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-[(6-chloro-3-pyridyl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(6-chloro-3-pyridyl)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) 1.48 2.62 -40.51 2 3 1 33 240.758 2 ↓
Hi High (pH 8-9.5) 1.48 1.29 -4.87 1 3 0 28 239.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[(6-chloro-3-pyridyl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(6-chloro-3-pyridyl)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) 1.48 3.34 -42.69 2 3 1 33 240.758 2 ↓
Hi High (pH 8-9.5) 1.48 2.19 -4.23 1 3 0 28 239.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-[(6-chloro-3-pyridyl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(6-chloro-3-pyridyl)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) 1.48 3.18 -41.87 2 3 1 33 240.758 2 ↓
Hi High (pH 8-9.5) 1.48 1.85 -3.9 1 3 0 28 239.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-[(2,4-dichloro-6-methyl-3-pyridyl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(2,4-dichloro-6-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) 2.47 3.16 -38.12 2 3 1 33 289.23 2 ↓
Hi High (pH 8-9.5) 2.47 1.81 -3.94 1 3 0 28 288.222 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[(2,4-dichloro-6-methyl-3-pyridyl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(2,4-dichloro-6-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) 2.47 3.98 -39.31 2 3 1 33 289.23 2 ↓
Hi High (pH 8-9.5) 2.47 2.87 -3.58 1 3 0 28 288.222 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-[(2,4-dichloro-6-methyl-3-pyridyl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(2,4-dichloro-6-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) 2.47 4.02 -39.66 2 3 1 33 289.23 2 ↓
Hi High (pH 8-9.5) 2.47 2.67 -3.72 1 3 0 28 288.222 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]pyridine-2-carbonitrile 3-[[(2S,6R)-2,6-dimethylpiperazi…

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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) 0.62 2.11 -41.69 2 4 1 57 231.323 2 ↓
Hi High (pH 8-9.5) 0.62 2.7 -8.59 1 4 0 52 230.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]pyridine-2-carbonitrile 3-[[(2S,6S)-2,6-dimethylpiperazi…

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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) 0.62 3.1 -43.89 2 4 1 57 231.323 2 ↓
Hi High (pH 8-9.5) 0.62 1.76 -8.73 1 4 0 52 230.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]pyridine-2-carbonitrile 3-[[(2R,6R)-2,6-dimethylpiperazi…

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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) 0.62 3.13 -43.89 2 4 1 57 231.323 2 ↓
Hi High (pH 8-9.5) 0.62 1.97 -8.3 1 4 0 52 230.315 2 ↓

Analogs

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Popular Name: N-[2-[ethyl(isopropyl)amino]ethyl]-4-(3-pyridylmethyl)piperazine-1-carboxamide N-[2-[ethyl(isopropyl)amino]ethy…

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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 5.65 -41.99 2 6 1 53 334.488 7 ↓
Lo Low (pH 4.5-6) 1.68 7.88 -97.84 3 6 2 54 335.496 7 ↓

Analogs

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Popular Name: N-ethyl-4-(3-pyridylmethyl)piperazine-1-carbothioamide N-ethyl-4-(3-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) 0.96 5 -13.42 1 4 0 31 264.398 5 ↓
Mid Mid (pH 6-8) 0.96 7.23 -56.12 2 4 1 33 265.406 5 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-4-(3-pyridylmethyl)piperazine-1-carbothioamide N-(2-methoxyethyl)-4-(3-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) 0.57 4.09 -12.64 1 5 0 41 294.424 7 ↓
Mid Mid (pH 6-8) 0.57 6.3 -55.62 2 5 1 42 295.432 7 ↓

Analogs

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Popular Name: N-isopropyl-4-(3-pyridylmethyl)piperazine-1-carbothioamide N-isopropyl-4-(3-pyridylmethyl)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) 1.26 5.67 -13.03 1 4 0 31 278.425 5 ↓
Mid Mid (pH 6-8) 1.26 7.93 -55.64 2 4 1 33 279.433 5 ↓

Analogs

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Popular Name: N-propyl-4-(3-pyridylmethyl)piperazine-1-carbothioamide N-propyl-4-(3-pyridylmethyl)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) 1.47 5.76 -13.29 1 4 0 31 278.425 6 ↓
Mid Mid (pH 6-8) 1.47 7.97 -56.35 2 4 1 33 279.433 6 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-4-(3-pyridylmethyl)piperazine-1-carbothioamide N-(3-methoxypropyl)-4-(3-pyridyl…

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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) 0.84 4.82 -13.54 1 5 0 41 308.451 8 ↓
Mid Mid (pH 6-8) 0.84 7.05 -56.78 2 5 1 42 309.459 8 ↓

Analogs

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Popular Name: N-[3-(dimethylamino)propyl]-4-(3-pyridylmethyl)piperazine-1-carbothioamide N-[3-(dimethylamino)propyl]-4-(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) 0.89 7.07 -50.16 2 5 1 36 322.502 8 ↓
Mid Mid (pH 6-8) 0.89 9.3 -107.26 3 5 2 37 323.51 8 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-2-(3-pyridyl)ethanamine (2R)-2-[4-[(1R)-1-methylpropyl]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) 0.59 4.07 -100.44 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.59 2.14 -47.07 3 4 1 47 263.409 5 ↓
Hi High (pH 8-9.5) 0.59 2.19 -3.89 2 4 0 45 262.401 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-2-(3-pyridyl)ethanamine (2R)-2-[4-[(1S)-1-methylpropyl]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) 0.59 4.1 -99.87 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.59 2.13 -47.1 3 4 1 47 263.409 5 ↓
Hi High (pH 8-9.5) 0.59 2.29 -3.9 2 4 0 45 262.401 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-2-(3-pyridyl)ethanamine (2S)-2-[4-[(1R)-1-methylpropyl]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) 0.59 4.04 -99.89 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.59 2.19 -47.3 3 4 1 47 263.409 5 ↓
Hi High (pH 8-9.5) 0.59 1.85 -3.3 2 4 0 45 262.401 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-2-(3-pyridyl)ethanamine (2S)-2-[4-[(1S)-1-methylpropyl]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) 0.59 4.03 -100.02 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.59 2.15 -47.26 3 4 1 47 263.409 5 ↓
Hi High (pH 8-9.5) 0.59 1.7 -3.26 2 4 0 45 262.401 5 ↓

Analogs

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Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(3-pyridyl)propan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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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) 0.99 5.06 -98.24 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.99 3.26 -40 3 4 1 47 277.436 5 ↓
Hi High (pH 8-9.5) 0.99 3.07 -3.1 2 4 0 45 276.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(3-pyridyl)propan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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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) 0.99 5.1 -99.15 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.99 3.24 -39.98 3 4 1 47 277.436 5 ↓
Hi High (pH 8-9.5) 0.99 3.02 -3.09 2 4 0 45 276.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(3-pyridyl)propan-2-amine (1R,2R)-1-[4-[(1R)-1-methylpropy…

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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) 0.99 4.94 -98.14 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.99 3.04 -44.88 3 4 1 47 277.436 5 ↓
Hi High (pH 8-9.5) 0.99 2.87 -3.47 2 4 0 45 276.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(3-pyridyl)propan-2-amine (1R,2R)-1-[4-[(1S)-1-methylpropy…

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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) 0.99 4.24 -104.5 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.99 2.32 -46.94 3 4 1 47 277.436 5 ↓
Hi High (pH 8-9.5) 0.99 2.79 -3.03 2 4 0 45 276.428 5 ↓

Analogs

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Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(3-pyridyl)butan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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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) 1.53 5.24 -95.16 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.53 2.99 -2.67 2 4 0 45 290.455 6 ↓
Hi High (pH 8-9.5) 1.53 3.29 -43.22 3 4 1 47 291.463 6 ↓

Analogs

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Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(3-pyridyl)butan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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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) 1.53 5.9 -99.32 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.53 4.02 -39.18 3 4 1 47 291.463 6 ↓
Hi High (pH 8-9.5) 1.53 3.68 -2.17 2 4 0 45 290.455 6 ↓

Parameters Provided:

ring.id = 27272
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 = 27272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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