UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-(4-propylpiperidine-1-carbonyl)piperazin-1-yl]acetic 2-[4-(4-propylpiperidine-1-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) 0.86 8.52 -39.99 1 6 0 68 297.399 4 ↓
Mid Mid (pH 6-8) 0.86 6.38 -44.99 0 6 -1 67 296.391 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) 0.17 4.22 -57.23 2 6 1 66 256.326 2 ↓
Mid Mid (pH 6-8) 0.17 2.85 -13.31 1 6 0 62 255.318 2 ↓

Analogs

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Popular Name: (4-tert-butyl-1-piperidyl)-(4-isopropylpiperazin-1-yl)methanone (4-tert-butyl-1-piperidyl)-(4-is…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-3-E Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 47 0.49 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 47 0.49 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 47 0.49 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 7000 0.34 ADME/T ≤ 10μM

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) 3.28 9 -41.67 1 4 1 28 296.479 2 ↓
Mid Mid (pH 6-8) 3.28 6.83 -8.05 0 4 0 27 295.471 2 ↓

Analogs

47579227
47579227
47579228
47579228
19259065
19259065
13757995
13757995

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Popular Name: [(2R)-2-ethyl-1-piperidyl]-piperazin-1-yl-methanone [(2R)-2-ethyl-1-piperidyl]-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 4.72 -48.33 2 4 1 40 226.344 1 ↓
Mid Mid (pH 6-8) 1.31 3.43 -5.96 1 4 0 36 225.336 1 ↓

Analogs

47579227
47579227
47579228
47579228
19259065
19259065
13757995
13757995

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Popular Name: [(2S)-2-ethyl-1-piperidyl]-piperazin-1-yl-methanone [(2S)-2-ethyl-1-piperidyl]-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 4.43 -46.31 2 4 1 40 226.344 1 ↓
Mid Mid (pH 6-8) 1.31 3.45 -6.14 1 4 0 36 225.336 1 ↓

Analogs

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Popular Name: 1-piperidyl-(4-propylpiperazin-1-yl)methanone 1-piperidyl-(4-propylpiperazin-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) 1.92 7.23 -44.4 1 4 1 28 240.371 2 ↓
Mid Mid (pH 6-8) 1.92 5.03 -8.51 0 4 0 27 239.363 2 ↓

Analogs

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Popular Name: (4-butylpiperazin-1-yl)-(1-piperidyl)methanone (4-butylpiperazin-1-yl)-(1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 8.02 -45.2 1 4 1 28 254.398 3 ↓
Mid Mid (pH 6-8) 2.48 5.81 -8.45 0 4 0 27 253.39 3 ↓

Analogs

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Popular Name: 4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidine-4-carboxylic 4-methyl-1-(4-methylpiperazine-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) 0.39 6.63 -79.58 1 6 0 68 269.345 1 ↓
Mid Mid (pH 6-8) 0.39 4.24 -51.31 0 6 -1 67 268.337 1 ↓

Analogs

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Popular Name: 1-(4-acetylpiperazine-1-carbonyl)-4-methyl-piperidine-4-carboxylic 1-(4-acetylpiperazine-1-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) -0.25 5.55 -55.62 0 7 -1 84 296.347 1 ↓

Analogs

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Popular Name: 1-(4-ethylpiperazine-1-carbonyl)-4-methyl-piperidine-4-carboxylic 1-(4-ethylpiperazine-1-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) 0.77 7.27 -78.89 1 6 0 68 283.372 2 ↓
Mid Mid (pH 6-8) 0.77 5.02 -51.32 0 6 -1 67 282.364 2 ↓

Analogs

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Popular Name: 1-(4-isopropylpiperazine-1-carbonyl)-4-methyl-piperidine-4-carboxylic 1-(4-isopropylpiperazine-1-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) 1.06 7.75 -76.54 1 6 0 68 297.399 2 ↓
Mid Mid (pH 6-8) 1.06 5.6 -51.16 0 6 -1 67 296.391 2 ↓

Analogs

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Popular Name: 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methyl-piperidine-4-carboxylic 1-[4-(2-hydroxyethyl)piperazine-…

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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 1.73 -53.15 1 7 -1 87 298.363 3 ↓
Mid Mid (pH 6-8) -0.24 4.06 -77.15 2 7 0 88 299.371 3 ↓

Analogs

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Popular Name: 1-(4-methylpiperazine-1-carbonyl)-4-propyl-piperidine-4-carboxylic 1-(4-methylpiperazine-1-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) 1.29 7.88 -79.32 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.29 5.49 -50.98 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: 4-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(4-methylpiperazine-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) 0.73 7.11 -78.7 1 6 0 68 283.372 2 ↓
Mid Mid (pH 6-8) 0.73 4.72 -50.58 0 6 -1 67 282.364 2 ↓

Analogs

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Popular Name: 4-ethyl-1-(4-ethylpiperazine-1-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(4-ethylpiperazine-1-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) 1.10 7.74 -77.57 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.10 5.53 -50.3 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: 1-(piperazine-1-carbonyl)-4-propyl-piperidine-4-carboxylic 1-(piperazine-1-carbonyl)-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) 0.69 5.65 -84.75 2 6 0 80 283.372 3 ↓
Mid Mid (pH 6-8) 0.69 4.33 -51.39 1 6 -1 76 282.364 3 ↓

Analogs

43412397
43412397

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Popular Name: 4-ethyl-1-(piperazine-1-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(piperazine-1-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) 0.13 4.88 -84.21 2 6 0 80 269.345 2 ↓
Mid Mid (pH 6-8) 0.13 3.56 -50.91 1 6 -1 76 268.337 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(4-methylpiperaz…

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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) 0.39 7.07 -83.29 1 6 0 68 269.345 1 ↓
Mid Mid (pH 6-8) 0.39 4.67 -53.82 0 6 -1 67 268.337 1 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(4-methylpiperaz…

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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) 0.39 7.09 -82.3 1 6 0 68 269.345 1 ↓
Mid Mid (pH 6-8) 0.39 4.72 -53.48 0 6 -1 67 268.337 1 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(4-methylpiperazi…

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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) 0.73 7.53 -80.87 1 6 0 68 283.372 2 ↓
Mid Mid (pH 6-8) 0.73 5.12 -51.51 0 6 -1 67 282.364 2 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(4-methylpiperazi…

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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) 0.73 7.57 -79.82 1 6 0 68 283.372 2 ↓
Mid Mid (pH 6-8) 0.73 5.2 -51.14 0 6 -1 67 282.364 2 ↓

Analogs

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Popular Name: (3S)-1-(4-methylpiperazine-1-carbonyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(4-methylpiperazine-1-car…

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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) 1.29 8.28 -81.37 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.29 5.89 -51.95 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3R)-1-(4-methylpiperazine-1-carbonyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(4-methylpiperazine-1-car…

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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) 1.29 8.32 -80.08 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.29 5.95 -51.47 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3R)-1-(4-acetylpiperazine-1-carbonyl)-3-methyl-piperidine-3-carboxylic (3R)-1-(4-acetylpiperazine-1-car…

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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 6.13 -56.65 0 7 -1 84 296.347 1 ↓

Analogs

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Popular Name: (3S)-1-(4-acetylpiperazine-1-carbonyl)-3-methyl-piperidine-3-carboxylic (3S)-1-(4-acetylpiperazine-1-car…

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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 6.11 -56.01 0 7 -1 84 296.347 1 ↓

Analogs

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Popular Name: (3R)-1-(4-ethylpiperazine-1-carbonyl)-3-methyl-piperidine-3-carboxylic (3R)-1-(4-ethylpiperazine-1-carb…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 7.75 -58.48 1 6 0 68 283.372 2 ↓
Mid Mid (pH 6-8) 0.77 5.52 -42.82 0 6 -1 67 282.364 2 ↓

Analogs

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Popular Name: (3S)-1-(4-ethylpiperazine-1-carbonyl)-3-methyl-piperidine-3-carboxylic (3S)-1-(4-ethylpiperazine-1-carb…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 7.76 -80.64 1 6 0 68 283.372 2 ↓
Mid Mid (pH 6-8) 0.77 5.53 -53.29 0 6 -1 67 282.364 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(4-ethylpiperazine-1-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(4-ethylpiperazin…

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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) 1.10 8.19 -79.1 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.10 5.93 -51.37 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(4-ethylpiperazine-1-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(4-ethylpiperazin…

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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) 1.10 8.23 -77.61 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.10 6.01 -50.9 0 6 -1 67 296.391 3 ↓

Analogs

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Popular Name: (3R)-1-(4-isopropylpiperazine-1-carbonyl)-3-methyl-piperidine-3-carboxylic (3R)-1-(4-isopropylpiperazine-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) 1.06 8.25 -56.53 1 6 0 68 297.399 2 ↓
Mid Mid (pH 6-8) 1.06 6.08 -42.89 0 6 -1 67 296.391 2 ↓

Analogs

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Popular Name: (3S)-1-(4-isopropylpiperazine-1-carbonyl)-3-methyl-piperidine-3-carboxylic (3S)-1-(4-isopropylpiperazine-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) 1.06 8.26 -78.22 1 6 0 68 297.399 2 ↓
Mid Mid (pH 6-8) 1.06 6.11 -53.24 0 6 -1 67 296.391 2 ↓

Analogs

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Popular Name: (3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[4-(2-hydroxyethyl)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) -0.24 2.16 -54.99 1 7 -1 87 298.363 3 ↓
Mid Mid (pH 6-8) -0.24 4.5 -79.73 2 7 0 88 299.371 3 ↓

Analogs

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Popular Name: (3R)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[4-(2-hydroxyethyl)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) -0.24 2.22 -54.9 1 7 -1 87 298.363 3 ↓
Mid Mid (pH 6-8) -0.24 4.52 -78.81 2 7 0 88 299.371 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(piperazine-1-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(piperazine-1-ca…

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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 4.84 -88.73 2 6 0 80 255.318 1 ↓
Mid Mid (pH 6-8) -0.20 3.52 -53.95 1 6 -1 76 254.31 1 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(piperazine-1-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(piperazine-1-ca…

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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 4.86 -87.7 2 6 0 80 255.318 1 ↓
Mid Mid (pH 6-8) -0.20 3.53 -43.92 1 6 -1 76 254.31 1 ↓

Analogs

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Popular Name: (3S)-1-(piperazine-1-carbonyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(piperazine-1-carbonyl)-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 6.06 -86.8 2 6 0 80 283.372 3 ↓
Mid Mid (pH 6-8) 0.69 4.74 -52.1 1 6 -1 76 282.364 3 ↓

Analogs

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Popular Name: (3R)-1-(piperazine-1-carbonyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(piperazine-1-carbonyl)-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 6.09 -85.49 2 6 0 80 283.372 3 ↓
Mid Mid (pH 6-8) 0.69 4.69 -43.39 1 6 -1 76 282.364 3 ↓

Analogs

42446540
42446540

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Popular Name: (4-ethyl-4-methyl-1-piperidyl)-piperazin-1-yl-methanone (4-ethyl-4-methyl-1-piperidyl)-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) 1.43 4.95 -50.01 2 4 1 40 240.371 1 ↓
Mid Mid (pH 6-8) 1.43 3.63 -8.37 1 4 0 36 239.363 1 ↓

Analogs

42446540
42446540

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Popular Name: (4,4-diethyl-1-piperidyl)-piperazin-1-yl-methanone (4,4-diethyl-1-piperidyl)-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) 1.76 5.45 -49.8 2 4 1 40 254.398 2 ↓
Mid Mid (pH 6-8) 1.76 4.12 -8.22 1 4 0 36 253.39 2 ↓

Analogs

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Popular Name: 2-[4-(4-ethyl-4-methyl-piperidine-1-carbonyl)piperazin-1-yl]acetic 2-[4-(4-ethyl-4-methyl-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) 0.36 7.87 -39.87 1 6 0 68 297.399 3 ↓
Hi High (pH 8-9.5) 0.36 5.74 -44.78 0 6 -1 67 296.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 1.60 5.88 -12.71 0 6 0 53 297.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 1.60 5.54 -12.82 0 6 0 53 297.399 4 ↓

Analogs

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Popular Name: (3S)-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]piperidine-3-carboxylic (3S)-1-[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) 1.36 8.12 -78.08 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.36 6.24 -53.47 0 6 -1 67 296.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]piperidine-3-carboxylic (3S)-1-[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) 1.36 8.11 -78.64 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.36 6.26 -53.64 0 6 -1 67 296.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]piperidine-3-carboxylic (3R)-1-[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) 1.36 8.09 -56.6 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.36 6.26 -42.97 0 6 -1 67 296.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]piperidine-3-carboxylic (3R)-1-[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) 1.36 8.1 -56.14 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.36 6.23 -42.85 0 6 -1 67 296.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]piperidine-4-carboxylic 1-[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) 1.36 8.15 -75.34 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.36 6.27 -50.6 0 6 -1 67 296.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]piperidine-4-carboxylic 1-[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) 1.36 8.17 -75.68 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 1.36 6.33 -50.75 0 6 -1 67 296.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]piperidine-2-carboxylic (2R)-1-[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) 0.02 8.71 -78.49 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 0.02 6.95 -65.42 0 6 -1 67 296.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]piperidine-2-carboxylic (2R)-1-[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) 0.02 8.71 -79.54 1 6 0 68 297.399 3 ↓
Mid Mid (pH 6-8) 0.02 6.86 -65.86 0 6 -1 67 296.391 3 ↓

Parameters Provided:

ring.id = 16961
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 = 16961 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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