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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-tert-butyl-2-[4-(1-methylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]acetamide N-tert-butyl-2-[4-(1-methylsulfo…

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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) 0.53 1.52 -21.42 1 8 0 90 388.534 5 ↓

Analogs

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Popular Name: (4-ethylpiperazin-1-yl)-(4-methyl-4-piperidyl)methanone (4-ethylpiperazin-1-yl)-(4-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) 0.38 2.68 -40.88 2 4 1 40 240.371 2 ↓
Mid Mid (pH 6-8) 0.38 4.9 -95.62 3 4 2 41 241.379 2 ↓

Analogs

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Popular Name: [4-(2-hydroxyethyl)piperazin-1-yl]-(4-methyl-4-piperidyl)methanone [4-(2-hydroxyethyl)piperazin-1-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) -0.62 -0.65 -42.46 3 5 1 60 256.37 3 ↓
Lo Low (pH 4.5-6) -0.62 1.66 -90.62 4 5 2 62 257.378 3 ↓

Analogs

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Popular Name: (4-methyl-4-piperidyl)-piperazin-1-yl-methanone (4-methyl-4-piperidyl)-piperazin…

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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 2 -96.74 4 4 2 54 213.325 1 ↓
Mid Mid (pH 6-8) -0.59 0.7 -41.29 3 4 1 49 212.317 1 ↓

Analogs

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Popular Name: (4-isopropylpiperazin-1-yl)-(4-methyl-4-piperidyl)methanone (4-isopropylpiperazin-1-yl)-(4-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) 0.68 3.25 -40.79 2 4 1 40 254.398 2 ↓
Mid Mid (pH 6-8) 0.68 5.41 -94.41 3 4 2 41 255.406 2 ↓

Analogs

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Popular Name: 1-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone 1-[4-(4-methylpiperidine-4-carbo…

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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) -0.63 3.22 -52.1 2 5 1 57 254.354 1 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]acetamide N,N-dimethyl-2-[4-(4-methylpiper…

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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) -1.08 2.34 -47.59 2 6 1 60 297.423 3 ↓

Analogs

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Popular Name: N-ethyl-4-(4-methylpiperidine-4-carbonyl)piperazine-1-carboxamide N-ethyl-4-(4-methylpiperidine-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) 0.58 3.04 -51.25 3 6 1 69 283.396 2 ↓

Analogs

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Popular Name: (4-methyl-4-piperidyl)-(4-methylsulfonylpiperazin-1-yl)methanone (4-methyl-4-piperidyl)-(4-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) -0.62 0.91 -51.59 2 6 1 74 290.409 2 ↓

Analogs

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Popular Name: 2-methyl-1-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]propan-1-one 2-methyl-1-[4-(4-methylpiperidin…

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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) 0.45 4.5 -52.11 2 5 1 57 282.408 2 ↓

Analogs

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Popular Name: N-ethyl-2-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]acetamide N-ethyl-2-[4-(4-methylpiperidine…

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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) -0.01 1.3 -50.05 3 6 1 69 297.423 4 ↓

Analogs

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Popular Name: N,N-dimethyl-4-(4-methylpiperidine-4-carbonyl)piperazine-1-sulfonamide N,N-dimethyl-4-(4-methylpiperidi…

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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) -0.61 1.31 -50.31 2 7 1 78 319.451 3 ↓

Analogs

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Popular Name: 2-methoxy-1-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone 2-methoxy-1-[4-(4-methylpiperidi…

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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 3.47 -49.25 2 6 1 66 284.38 3 ↓

Analogs

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Popular Name: 3-methyl-1-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]butan-1-one 3-methyl-1-[4-(4-methylpiperidin…

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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) 0.98 5.4 -51.34 2 5 1 57 296.435 3 ↓

Analogs

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Popular Name: 2-(dimethylamino)-1-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone 2-(dimethylamino)-1-[4-(4-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) -0.64 4.75 -88.54 3 6 2 62 298.431 3 ↓
Hi High (pH 8-9.5) -0.64 2.36 -46.4 2 6 1 60 297.423 3 ↓

Analogs

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Popular Name: N,N-dimethyl-4-(4-methylpiperidine-4-carbonyl)piperazine-1-carboxamide N,N-dimethyl-4-(4-methylpiperidi…

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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) -0.49 3.63 -48 2 6 1 60 283.396 1 ↓

Analogs

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Popular Name: (4-methyl-4-piperidyl)-(4-propylsulfonylpiperazin-1-yl)methanone (4-methyl-4-piperidyl)-(4-propyl…

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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) 0.26 2.53 -48.94 2 6 1 74 318.463 4 ↓

Analogs

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Popular Name: (4-isobutylpiperazin-1-yl)-(4-methyl-4-piperidyl)methanone (4-isobutylpiperazin-1-yl)-(4-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) 1.13 6.33 -97.5 3 4 2 41 269.433 3 ↓
Mid Mid (pH 6-8) 1.13 4.39 -40.71 2 4 1 40 268.425 3 ↓

Analogs

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Popular Name: (4-methyl-4-piperidyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (4-methyl-4-piperidyl)-(4-prop-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) 0.17 3.18 -43.14 2 4 1 40 250.366 2 ↓

Analogs

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Popular Name: (4-isopentylpiperazin-1-yl)-(4-methyl-4-piperidyl)methanone (4-isopentylpiperazin-1-yl)-(4-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) 1.66 6.94 -99.27 3 4 2 41 283.46 4 ↓
Mid Mid (pH 6-8) 1.66 4.71 -40.93 2 4 1 40 282.452 4 ↓

Analogs

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Popular Name: methyl 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) -0.13 2.85 -45.7 2 6 1 66 284.38 4 ↓

Analogs

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Popular Name: ethyl 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) 0.46 4.03 -48.69 2 6 1 66 284.38 3 ↓

Analogs

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Popular Name: 4-(4-methylpiperidine-4-carbonyl)piperazine-1-sulfonamide 4-(4-methylpiperidine-4-carbonyl…

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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 -1.72 -51.68 4 7 1 100 291.397 2 ↓
Hi High (pH 8-9.5) -1.23 -1.23 -64.94 3 7 0 98 290.389 2 ↓

Analogs

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Popular Name: methyl 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) -0.14 3.14 -46.14 2 6 1 66 270.353 2 ↓

Analogs

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Popular Name: 2-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]acetic 2-[4-(4-methylpiperidine-4-carbo…

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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) -1.66 4.91 -79.58 3 6 1 81 270.353 3 ↓
Hi High (pH 8-9.5) -1.66 2.77 -73.82 2 6 0 80 269.345 3 ↓

Analogs

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Popular Name: 3-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]propanoic 3-[4-(4-methylpiperidine-4-carbo…

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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 3.32 -74.96 2 6 0 80 283.372 4 ↓
Mid Mid (pH 6-8) -0.48 5.55 -95.64 3 6 1 81 284.38 4 ↓

Analogs

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Popular Name: (4-allylpiperazin-1-yl)-(4-methyl-4-piperidyl)methanone (4-allylpiperazin-1-yl)-(4-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) 0.65 3.21 -41.43 2 4 1 40 252.382 3 ↓
Mid Mid (pH 6-8) 0.65 5.46 -92.68 3 4 2 41 253.39 3 ↓

Analogs

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Popular Name: (4-methyl-4-piperidyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (4-methyl-4-piperidyl)-[4-(2,2,2…

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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) 0.93 3.24 -42.01 2 4 1 40 294.341 3 ↓

Analogs

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Popular Name: (4-tert-butylpiperazin-1-yl)-(4-methyl-4-piperidyl)methanone (4-tert-butylpiperazin-1-yl)-(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) 1.19 3.53 -41.02 2 4 1 40 268.425 2 ↓
Mid Mid (pH 6-8) 1.19 5.59 -90.11 3 4 2 41 269.433 2 ↓

Analogs

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Popular Name: (2S)-2-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]propanoic (2S)-2-[4-(4-methylpiperidine-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) -1.87 5.44 -73.99 3 6 1 81 284.38 3 ↓
Hi High (pH 8-9.5) -1.87 3.41 -67.96 2 6 0 80 283.372 3 ↓

Analogs

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Popular Name: (2R)-2-[4-(4-methylpiperidine-4-carbonyl)piperazin-1-yl]propanoic (2R)-2-[4-(4-methylpiperidine-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) -1.87 5.49 -83.08 3 6 1 81 284.38 3 ↓
Hi High (pH 8-9.5) -1.87 3.29 -68.59 2 6 0 80 283.372 3 ↓

Analogs

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Popular Name: (4-methyl-4-piperidyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (4-methyl-4-piperidyl)-[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) 1.22 6 -94.46 3 4 2 41 269.433 3 ↓
Mid Mid (pH 6-8) 1.22 4.21 -40.86 2 4 1 40 268.425 3 ↓

Analogs

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Popular Name: (4-methyl-4-piperidyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (4-methyl-4-piperidyl)-[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) 1.22 6 -95.07 3 4 2 41 269.433 3 ↓
Mid Mid (pH 6-8) 1.22 4.11 -40.8 2 4 1 40 268.425 3 ↓

Analogs

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Popular Name: [4-(2-dimethylaminoethyl)piperazin-1-yl]-(4-methyl-4-piperidyl)methanone [4-(2-dimethylaminoethyl)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) 0.04 3.94 -84.69 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.04 1.46 -41.84 2 5 1 43 283.44 4 ↓

Analogs

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Popular Name: (4-ethyl-4-piperidyl)-(4-methylpiperazin-1-yl)methanone (4-ethyl-4-piperidyl)-(4-methylp…

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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) 0.34 2.38 -41.84 2 4 1 40 240.371 2 ↓
Mid Mid (pH 6-8) 0.34 4.76 -96.78 3 4 2 41 241.379 2 ↓

Analogs

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Popular Name: (4-methylpiperazin-1-yl)-(4-propyl-4-piperidyl)methanone (4-methylpiperazin-1-yl)-(4-prop…

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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) 0.90 3.13 -41.95 2 4 1 40 254.398 3 ↓
Mid Mid (pH 6-8) 0.90 5.51 -92.97 3 4 2 41 255.406 3 ↓

Analogs

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Popular Name: (4-propylpiperazin-1-yl)-(4-propyl-4-piperidyl)methanone (4-propylpiperazin-1-yl)-(4-prop…

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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 6.92 -93.76 3 4 2 41 283.46 5 ↓
Mid Mid (pH 6-8) 1.78 4.68 -41.73 2 4 1 40 282.452 5 ↓

Analogs

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Popular Name: (4-ethylpiperazin-1-yl)-(4-ethyl-4-piperidyl)methanone (4-ethylpiperazin-1-yl)-(4-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) 0.72 3.18 -41.75 2 4 1 40 254.398 3 ↓
Mid Mid (pH 6-8) 0.72 5.43 -96.69 3 4 2 41 255.406 3 ↓

Analogs

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Popular Name: (4-ethylpiperazin-1-yl)-(4-propyl-4-piperidyl)methanone (4-ethylpiperazin-1-yl)-(4-propy…

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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 3.93 -41.85 2 4 1 40 268.425 4 ↓
Mid Mid (pH 6-8) 1.28 6.17 -92.53 3 4 2 41 269.433 4 ↓

Analogs

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Popular Name: (4-ethyl-4-piperidyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (4-ethyl-4-piperidyl)-[4-(2-hydr…

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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) -0.29 -0.13 -44.23 3 5 1 60 270.397 4 ↓
Lo Low (pH 4.5-6) -0.29 2.19 -97.28 4 5 2 62 271.405 4 ↓

Analogs

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Popular Name: [4-(2-hydroxyethyl)piperazin-1-yl]-(4-propyl-4-piperidyl)methanone [4-(2-hydroxyethyl)piperazin-1-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) 0.27 0.62 -43.02 3 5 1 60 284.424 5 ↓
Lo Low (pH 4.5-6) 0.27 2.93 -91.31 4 5 2 62 285.432 5 ↓

Analogs

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Popular Name: (4-ethyl-4-piperidyl)-piperazin-1-yl-methanone (4-ethyl-4-piperidyl)-piperazin-…

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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 2.52 -101.58 4 4 2 54 227.352 2 ↓
Mid Mid (pH 6-8) -0.25 1.26 -42.03 3 4 1 49 226.344 2 ↓

Analogs

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Popular Name: piperazin-1-yl-(4-propyl-4-piperidyl)methanone piperazin-1-yl-(4-propyl-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) 0.30 3.28 -97.37 4 4 2 54 241.379 3 ↓
Mid Mid (pH 6-8) 0.30 2.02 -41.32 3 4 1 49 240.371 3 ↓

Analogs

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Popular Name: (4-ethyl-4-piperidyl)-(4-isopropylpiperazin-1-yl)methanone (4-ethyl-4-piperidyl)-(4-isoprop…

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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) 1.01 3.74 -41.63 2 4 1 40 268.425 3 ↓
Mid Mid (pH 6-8) 1.01 5.92 -95.53 3 4 2 41 269.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isopropylpiperazin-1-yl)-(4-propyl-4-piperidyl)methanone (4-isopropylpiperazin-1-yl)-(4-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) 1.57 4.5 -41.73 2 4 1 40 282.452 4 ↓
Mid Mid (pH 6-8) 1.57 6.68 -91.21 3 4 2 41 283.46 4 ↓

Analogs

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Popular Name: 1-[4-(4-ethylpiperidine-4-carbonyl)piperazin-1-yl]ethanone 1-[4-(4-ethylpiperidine-4-carbon…

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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 3.72 -47.85 2 5 1 57 268.381 2 ↓

Analogs

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Popular Name: 1-[4-(4-propylpiperidine-4-carbonyl)piperazin-1-yl]ethanone 1-[4-(4-propylpiperidine-4-carbo…

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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) 0.26 4.44 -46.63 2 5 1 57 282.408 3 ↓

Analogs

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Popular Name: 2-[4-(4-ethylpiperidine-4-carbonyl)piperazin-1-yl]-N-methyl-acetamide 2-[4-(4-ethylpiperidine-4-carbon…

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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) -0.05 0.95 -51.53 3 6 1 69 297.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-(4-ethylpiperidine-4-carbonyl)piperazine-1-carboxamide N-ethyl-4-(4-ethylpiperidine-4-c…

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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) 0.92 3.53 -48.43 3 6 1 69 297.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethyl-4-piperidyl)-(4-methylsulfonylpiperazin-1-yl)methanone (4-ethyl-4-piperidyl)-(4-methyls…

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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) -0.28 1.4 -54.33 2 6 1 74 304.436 3 ↓

Parameters Provided:

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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 = 39664 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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