UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45699539
45699539
45699820
45699820
35037018
35037018
35020433
35020433
35020937
35020937

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Popular Name: 1-(3,4-difluorophenyl)-2-piperazin-1-yl-ethanone 1-(3,4-difluorophenyl)-2-piperaz…

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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) 1.04 3.87 -43.39 2 3 1 37 241.261 3 ↓
Hi High (pH 8-9.5) 1.04 2.51 -6.49 1 3 0 32 240.253 3 ↓

Analogs

45699652
45699652
34981397
34981397
34988626
34988626
34990042
34990042

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Popular Name: 1-(2,5-difluorophenyl)-2-piperazin-1-yl-ethanone 1-(2,5-difluorophenyl)-2-piperaz…

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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) 1.04 3.9 -43.21 2 3 1 37 241.261 3 ↓
Hi High (pH 8-9.5) 1.04 2.53 -8.42 1 3 0 32 240.253 3 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-phenyl-propan-1-one (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) 2.92 7.88 -33.29 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.92 5.95 -6.12 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-phenyl-propan-1-one (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) 2.92 8.09 -33.75 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.92 6.2 -6.36 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-phenyl-propan-1-one (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) 2.92 8.19 -34.48 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.92 6.38 -6.54 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-phenyl-propan-1-one (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) 2.92 8.13 -34.48 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.92 6.23 -6.43 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(4-bromophenyl)-2-[4-[(1R)-1-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) 3.40 8.36 -35.78 1 3 1 25 340.285 5 ↓
Hi High (pH 8-9.5) 3.40 6.41 -5.93 0 3 0 24 339.277 5 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(4-bromophenyl)-2-[4-[(1S)-1-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) 3.40 8.36 -35.8 1 3 1 25 340.285 5 ↓
Hi High (pH 8-9.5) 3.40 6.44 -5.92 0 3 0 24 339.277 5 ↓

Analogs

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Popular Name: 1-(4-iodophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(4-iodophenyl)-2-[4-[(1R)-1-me…

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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) 3.67 8.84 -35.66 1 3 1 25 387.285 5 ↓
Hi High (pH 8-9.5) 3.67 6.89 -5.76 0 3 0 24 386.277 5 ↓

Analogs

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Popular Name: 1-(4-iodophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(4-iodophenyl)-2-[4-[(1S)-1-me…

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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) 3.67 8.84 -35.65 1 3 1 25 387.285 5 ↓
Hi High (pH 8-9.5) 3.67 6.92 -5.76 0 3 0 24 386.277 5 ↓

Analogs

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Popular Name: 4-[2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]acetyl]benzonitrile 4-[2-[4-[(1R)-1-methylpropyl]pip…

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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) 2.35 8.13 -39.96 1 4 1 49 286.399 5 ↓
Hi High (pH 8-9.5) 2.35 6.18 -8.92 0 4 0 47 285.391 5 ↓

Analogs

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Popular Name: 4-[2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]acetyl]benzonitrile 4-[2-[4-[(1S)-1-methylpropyl]pip…

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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) 2.35 8.13 -39.67 1 4 1 49 286.399 5 ↓
Hi High (pH 8-9.5) 2.35 6.23 -8.91 0 4 0 47 285.391 5 ↓

Analogs

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Popular Name: 1-(4-hydroxyphenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(4-hydroxyphenyl)-2-[4-[(1R)-1…

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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) 2.11 4.91 -36.8 2 4 1 45 277.388 5 ↓
Hi High (pH 8-9.5) 2.11 3.73 -42.47 0 4 -1 47 275.372 5 ↓
Mid Mid (pH 6-8) 2.11 2.96 -7.9 1 4 0 44 276.38 5 ↓

Analogs

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Popular Name: 1-(4-hydroxyphenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(4-hydroxyphenyl)-2-[4-[(1S)-1…

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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) 2.11 4.91 -36.41 2 4 1 45 277.388 5 ↓
Hi High (pH 8-9.5) 2.11 3.78 -42.36 0 4 -1 47 275.372 5 ↓
Mid Mid (pH 6-8) 2.11 3 -7.85 1 4 0 44 276.38 5 ↓

Analogs

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Popular Name: 1-(3-fluorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(3-fluorophenyl)-2-[4-[(1R)-1-…

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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) 2.73 7.8 -38.19 1 3 1 25 279.379 5 ↓
Hi High (pH 8-9.5) 2.73 5.85 -8.66 0 3 0 24 278.371 5 ↓

Analogs

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Popular Name: 1-(3-fluorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(3-fluorophenyl)-2-[4-[(1S)-1-…

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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) 2.73 7.81 -38.23 1 3 1 25 279.379 5 ↓
Hi High (pH 8-9.5) 2.73 5.88 -8.64 0 3 0 24 278.371 5 ↓

Analogs

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Popular Name: (2S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propan-1-one (2S)-1-(4-chlorophenyl)-2-[4-[(1…

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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) 3.60 8.61 -34.93 1 3 1 25 309.861 5 ↓
Hi High (pH 8-9.5) 3.60 6.68 -5.49 0 3 0 24 308.853 5 ↓

Analogs

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Popular Name: (2S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propan-1-one (2S)-1-(4-chlorophenyl)-2-[4-[(1…

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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) 3.60 8.4 -34.67 1 3 1 25 309.861 5 ↓
Hi High (pH 8-9.5) 3.60 6.48 -5.46 0 3 0 24 308.853 5 ↓

Analogs

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Popular Name: (2R)-1-(4-chlorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propan-1-one (2R)-1-(4-chlorophenyl)-2-[4-[(1…

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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) 3.60 8.64 -34.9 1 3 1 25 309.861 5 ↓
Hi High (pH 8-9.5) 3.60 6.73 -5.49 0 3 0 24 308.853 5 ↓

Analogs

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Popular Name: (2R)-1-(4-chlorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propan-1-one (2R)-1-(4-chlorophenyl)-2-[4-[(1…

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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) 3.60 8.65 -35.31 1 3 1 25 309.861 5 ↓
Hi High (pH 8-9.5) 3.60 6.75 -5.55 0 3 0 24 308.853 5 ↓

Analogs

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Popular Name: 1-(2,4-difluorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2,4-difluorophenyl)-2-[4-[(1R…

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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) 2.85 7.88 -39.54 1 3 1 25 297.369 5 ↓
Hi High (pH 8-9.5) 2.85 5.93 -9.63 0 3 0 24 296.361 5 ↓

Analogs

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Popular Name: 1-(2,4-difluorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2,4-difluorophenyl)-2-[4-[(1S…

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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) 2.85 7.88 -39.62 1 3 1 25 297.369 5 ↓
Hi High (pH 8-9.5) 2.85 5.96 -9.65 0 3 0 24 296.361 5 ↓

Analogs

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Popular Name: 1-(2-bromophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2-bromophenyl)-2-[4-[(1R)-1-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) 3.35 8.36 -35.63 1 3 1 25 340.285 5 ↓
Hi High (pH 8-9.5) 3.35 6.41 -7.65 0 3 0 24 339.277 5 ↓

Analogs

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Popular Name: 1-(2-bromophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2-bromophenyl)-2-[4-[(1S)-1-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) 3.35 8.36 -35.68 1 3 1 25 340.285 5 ↓
Hi High (pH 8-9.5) 3.35 6.44 -7.63 0 3 0 24 339.277 5 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(3-chlorophenyl)-2-[4-[(1R)-1-…

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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) 3.24 8.25 -37.09 1 3 1 25 295.834 5 ↓
Hi High (pH 8-9.5) 3.24 6.29 -7.76 0 3 0 24 294.826 5 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(3-chlorophenyl)-2-[4-[(1S)-1-…

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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) 3.24 8.25 -37.12 1 3 1 25 295.834 5 ↓
Hi High (pH 8-9.5) 3.24 6.33 -7.77 0 3 0 24 294.826 5 ↓

Analogs

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Popular Name: 2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(p-tolyl)ethanone 2-[4-[(1R)-1-methylpropyl]pipera…

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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) 3.04 8.41 -34.65 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 3.04 6.46 -6.51 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(p-tolyl)ethanone 2-[4-[(1S)-1-methylpropyl]pipera…

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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) 3.04 8.42 -34.29 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 3.04 6.51 -6.52 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: 2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-phenyl-ethanone 2-[4-[(1R)-1-methylpropyl]pipera…

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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) 2.59 7.74 -34.69 1 3 1 25 261.389 5 ↓
Hi High (pH 8-9.5) 2.59 5.78 -6.66 0 3 0 24 260.381 5 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-phenyl-ethanone 2-[4-[(1S)-1-methylpropyl]pipera…

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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) 2.59 7.74 -34.75 1 3 1 25 261.389 5 ↓
Hi High (pH 8-9.5) 2.59 5.82 -6.67 0 3 0 24 260.381 5 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(3-bromophenyl)-2-[4-[(1R)-1-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) 3.38 8.35 -37.13 1 3 1 25 340.285 5 ↓
Hi High (pH 8-9.5) 3.38 6.4 -7.76 0 3 0 24 339.277 5 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(3-bromophenyl)-2-[4-[(1S)-1-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) 3.38 8.35 -37.12 1 3 1 25 340.285 5 ↓
Hi High (pH 8-9.5) 3.38 6.43 -7.75 0 3 0 24 339.277 5 ↓

Analogs

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Popular Name: 1-(2-fluorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2-fluorophenyl)-2-[4-[(1R)-1-…

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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) 2.71 7.81 -38.23 1 3 1 25 279.379 5 ↓
Hi High (pH 8-9.5) 2.71 5.86 -10.53 0 3 0 24 278.371 5 ↓

Analogs

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Popular Name: 1-(2-fluorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2-fluorophenyl)-2-[4-[(1S)-1-…

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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) 2.71 7.81 -38.28 1 3 1 25 279.379 5 ↓
Hi High (pH 8-9.5) 2.71 5.89 -10.51 0 3 0 24 278.371 5 ↓

Analogs

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Popular Name: 1-(2,4-dichlorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2,4-dichlorophenyl)-2-[4-[(1R…

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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) 3.87 8.75 -37.07 1 3 1 25 330.279 5 ↓
Hi High (pH 8-9.5) 3.87 6.8 -7.21 0 3 0 24 329.271 5 ↓

Analogs

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Popular Name: 1-(2,4-dichlorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2,4-dichlorophenyl)-2-[4-[(1S…

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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) 3.87 8.75 -37.13 1 3 1 25 330.279 5 ↓
Hi High (pH 8-9.5) 3.87 6.83 -7.22 0 3 0 24 329.271 5 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(4-chlorophenyl)-2-[4-[(1R)-1-…

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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) 3.27 8.26 -35.82 1 3 1 25 295.834 5 ↓
Hi High (pH 8-9.5) 3.27 6.3 -5.95 0 3 0 24 294.826 5 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(4-chlorophenyl)-2-[4-[(1S)-1-…

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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) 3.27 8.26 -35.87 1 3 1 25 295.834 5 ↓
Hi High (pH 8-9.5) 3.27 6.34 -5.97 0 3 0 24 294.826 5 ↓

Analogs

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Popular Name: 1-(2,5-difluorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2,5-difluorophenyl)-2-[4-[(1R…

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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) 2.85 7.88 -36.4 1 3 1 25 297.369 5 ↓
Hi High (pH 8-9.5) 2.85 5.93 -7.81 0 3 0 24 296.361 5 ↓

Analogs

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Popular Name: 1-(2,5-difluorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2,5-difluorophenyl)-2-[4-[(1S…

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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) 2.85 7.88 -36.37 1 3 1 25 297.369 5 ↓
Hi High (pH 8-9.5) 2.85 5.96 -7.79 0 3 0 24 296.361 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(p-tolyl)propan-1-one (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) 3.37 8.77 -34.05 1 3 1 25 289.443 5 ↓
Hi High (pH 8-9.5) 3.37 6.83 -6.2 0 3 0 24 288.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(p-tolyl)propan-1-one (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) 3.37 8.55 -33.75 1 3 1 25 289.443 5 ↓
Hi High (pH 8-9.5) 3.37 6.64 -6.18 0 3 0 24 288.435 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(p-tolyl)propan-1-one (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) 3.37 8.8 -33.98 1 3 1 25 289.443 5 ↓
Hi High (pH 8-9.5) 3.37 6.89 -6.28 0 3 0 24 288.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(p-tolyl)propan-1-one (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) 3.37 8.81 -34.43 1 3 1 25 289.443 5 ↓
Hi High (pH 8-9.5) 3.37 6.9 -6.3 0 3 0 24 288.435 5 ↓

Analogs

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Popular Name: 2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)ethanone 2-[4-[(1R)-1-methylpropyl]pipera…

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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) 3.02 8.75 -35.53 1 3 1 25 307.483 6 ↓
Hi High (pH 8-9.5) 3.02 6.8 -6.61 0 3 0 24 306.475 6 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)ethanone 2-[4-[(1S)-1-methylpropyl]pipera…

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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) 3.02 8.75 -35.13 1 3 1 25 307.483 6 ↓
Hi High (pH 8-9.5) 3.02 6.85 -6.6 0 3 0 24 306.475 6 ↓

Analogs

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Popular Name: 1-(2-methoxyphenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2-methoxyphenyl)-2-[4-[(1R)-1…

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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) 2.60 8.22 -36.3 1 4 1 34 291.415 6 ↓
Hi High (pH 8-9.5) 2.60 6.27 -9.53 0 4 0 33 290.407 6 ↓

Analogs

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Popular Name: 1-(2-methoxyphenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2-methoxyphenyl)-2-[4-[(1S)-1…

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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) 2.60 8.21 -36.34 1 4 1 34 291.415 6 ↓
Hi High (pH 8-9.5) 2.60 6.29 -9.5 0 4 0 33 290.407 6 ↓

Analogs

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Popular Name: 1-(2,5-dichlorophenyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2,5-dichlorophenyl)-2-[4-[(1R…

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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) 3.87 8.76 -34.44 1 3 1 25 330.279 5 ↓
Hi High (pH 8-9.5) 3.87 6.81 -5.74 0 3 0 24 329.271 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dichlorophenyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 1-(2,5-dichlorophenyl)-2-[4-[(1S…

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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) 3.87 8.76 -34.5 1 3 1 25 330.279 5 ↓
Hi High (pH 8-9.5) 3.87 6.84 -5.72 0 3 0 24 329.271 5 ↓

Parameters Provided:

ring.id = 35182
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 = 35182 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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