UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-amine 1-[(1-ethylpyrazol-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) 0.07 1.79 -47.25 3 4 1 49 209.317 3 ↓

Analogs

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Popular Name: 2-[1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidyl]acetic 2-[1-[(1-ethylpyrazol-3-yl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 1.18 -58.98 1 5 0 62 251.33 5 ↓

Analogs

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Popular Name: N-[[(2S)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]propan-1-amine N-[[(2S)-1-[(1-isopropylpyrazol-…

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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) 2.38 7.23 -34.11 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.38 9.08 -107.45 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(2R)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]propan-1-amine N-[[(2R)-1-[(1-isopropylpyrazol-…

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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) 2.38 7.32 -40.74 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.38 9.28 -113.65 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(2S)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]propan-2-amine N-[[(2S)-1-[(1-isopropylpyrazol-…

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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) 2.52 6.94 -32.18 2 4 1 38 279.452 6 ↓
Mid Mid (pH 6-8) 2.52 8.88 -104.01 3 4 2 39 280.46 6 ↓

Analogs

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Popular Name: N-[[(2R)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]propan-2-amine N-[[(2R)-1-[(1-isopropylpyrazol-…

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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) 2.52 7.07 -38.25 2 4 1 38 279.452 6 ↓
Mid Mid (pH 6-8) 2.52 9.04 -110.43 3 4 2 39 280.46 6 ↓

Analogs

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Popular Name: N-[[(2R)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]-2-methyl-propan-2-amine N-[[(2R)-1-[(1-isopropylpyrazol-…

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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) 3.03 7.53 -36.31 2 4 1 38 293.479 6 ↓
Mid Mid (pH 6-8) 3.03 9.45 -107.51 3 4 2 39 294.487 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]-2-methyl-propan-2-amine N-[[(2S)-1-[(1-isopropylpyrazol-…

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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) 3.03 7.35 -30.15 2 4 1 38 293.479 6 ↓
Mid Mid (pH 6-8) 3.03 9.27 -102.5 3 4 2 39 294.487 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]-2-methyl-propan-1-amine N-[[(2S)-1-[(1-isopropylpyrazol-…

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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) 2.62 7.93 -33.85 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 2.62 9.76 -108.37 3 4 2 39 294.487 7 ↓

Analogs

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Popular Name: N-[[(2R)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]-2-methyl-propan-1-amine N-[[(2R)-1-[(1-isopropylpyrazol-…

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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) 2.62 7.98 -40.31 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 2.62 9.97 -114.05 3 4 2 39 294.487 7 ↓

Analogs

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Popular Name: N-[[(2R)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]-2-methoxy-ethanamine N-[[(2R)-1-[(1-isopropylpyrazol-…

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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 5.8 -40.25 2 5 1 47 295.451 8 ↓
Hi High (pH 8-9.5) 1.48 4.47 -6.22 1 5 0 42 294.443 8 ↓
Mid Mid (pH 6-8) 1.48 7.66 -112.29 3 5 2 48 296.459 8 ↓

Analogs

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Popular Name: N-[[(2S)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]methyl]-2-methoxy-ethanamine N-[[(2S)-1-[(1-isopropylpyrazol-…

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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 5.54 -34.74 2 5 1 47 295.451 8 ↓
Hi High (pH 8-9.5) 1.48 3.85 -7.58 1 5 0 42 294.443 8 ↓
Mid Mid (pH 6-8) 1.48 7.49 -105.31 3 5 2 48 296.459 8 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]propan-1-amine N-[[(3S)-1-[(1-isopropylpyrazol-…

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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) 2.25 6.78 -42.92 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.25 9.01 -100.62 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]propan-1-amine N-[[(3R)-1-[(1-isopropylpyrazol-…

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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) 2.25 6.6 -41.61 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.25 8.82 -99.08 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]propan-2-amine N-[[(3S)-1-[(1-isopropylpyrazol-…

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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) 2.40 6.55 -40.54 2 4 1 38 279.452 6 ↓
Mid Mid (pH 6-8) 2.40 8.78 -98.42 3 4 2 39 280.46 6 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]propan-2-amine N-[[(3R)-1-[(1-isopropylpyrazol-…

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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) 2.40 6.38 -39.38 2 4 1 38 279.452 6 ↓
Mid Mid (pH 6-8) 2.40 8.59 -96.77 3 4 2 39 280.46 6 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]-2-methyl-propan-2-amine N-[[(3R)-1-[(1-isopropylpyrazol-…

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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) 2.91 6.76 -38.02 2 4 1 38 293.479 6 ↓
Mid Mid (pH 6-8) 2.91 9.02 -96.15 3 4 2 39 294.487 6 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]-2-methyl-propan-2-amine N-[[(3S)-1-[(1-isopropylpyrazol-…

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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) 2.91 6.97 -39.13 2 4 1 38 293.479 6 ↓
Mid Mid (pH 6-8) 2.91 9.21 -97.55 3 4 2 39 294.487 6 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]-2-methyl-propan-1-amine N-[[(3S)-1-[(1-isopropylpyrazol-…

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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) 2.50 7.47 -42.83 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 2.50 9.7 -101.58 3 4 2 39 294.487 7 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]-2-methyl-propan-1-amine N-[[(3R)-1-[(1-isopropylpyrazol-…

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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) 2.50 7.29 -41.53 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 2.50 9.51 -100.05 3 4 2 39 294.487 7 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]-2-methoxy-ethanamine N-[[(3R)-1-[(1-isopropylpyrazol-…

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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 4.98 -41.2 2 5 1 47 295.451 8 ↓
Mid Mid (pH 6-8) 1.36 7.21 -97.83 3 5 2 48 296.459 8 ↓
Mid Mid (pH 6-8) 1.36 5.79 -34.06 2 5 1 44 295.451 8 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]methyl]-2-methoxy-ethanamine N-[[(3S)-1-[(1-isopropylpyrazol-…

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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 5.16 -42.17 2 5 1 47 295.451 8 ↓
Mid Mid (pH 6-8) 1.36 7.41 -99.63 3 5 2 48 296.459 8 ↓
Mid Mid (pH 6-8) 1.36 6.12 -34.37 2 5 1 44 295.451 8 ↓

Analogs

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Popular Name: N-[[1-[(1-isopropylpyrazol-3-yl)methyl]-4-piperidyl]methyl]propan-1-amine N-[[1-[(1-isopropylpyrazol-3-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 9.03 -96.05 3 4 2 39 280.46 7 ↓
Hi High (pH 8-9.5) 2.25 6.78 -41.89 2 4 1 38 279.452 7 ↓

Analogs

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Popular Name: N-[[1-[(1-isopropylpyrazol-3-yl)methyl]-4-piperidyl]methyl]propan-2-amine N-[[1-[(1-isopropylpyrazol-3-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 8.8 -93.98 3 4 2 39 280.46 6 ↓
Hi High (pH 8-9.5) 2.40 6.56 -39.69 2 4 1 38 279.452 6 ↓

Analogs

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Popular Name: N-[[1-[(1-isopropylpyrazol-3-yl)methyl]-4-piperidyl]methyl]-2-methyl-propan-2-amine N-[[1-[(1-isopropylpyrazol-3-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.91 9.23 -93.34 3 4 2 39 294.487 6 ↓
Hi High (pH 8-9.5) 2.91 6.97 -38.29 2 4 1 38 293.479 6 ↓

Analogs

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Popular Name: N-[[1-[(1-isopropylpyrazol-3-yl)methyl]-4-piperidyl]methyl]-2-methyl-propan-1-amine N-[[1-[(1-isopropylpyrazol-3-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 9.73 -96.95 3 4 2 39 294.487 7 ↓
Hi High (pH 8-9.5) 2.50 7.48 -41.76 2 4 1 38 293.479 7 ↓

Analogs

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Popular Name: N-[[1-[(1-isopropylpyrazol-3-yl)methyl]-4-piperidyl]methyl]-2-methoxy-ethanamine N-[[1-[(1-isopropylpyrazol-3-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 7.43 -93.72 3 5 2 48 296.459 8 ↓
Hi High (pH 8-9.5) 1.36 5.18 -40.87 2 5 1 47 295.451 8 ↓

Analogs

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Popular Name: 3-[(3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]propanoic 3-[(3R)-1-[(1-isopropylpyrazol-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) 1.73 9.31 -58.57 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 1.73 7.06 -49.07 0 5 -1 61 278.376 6 ↓
Lo Low (pH 4.5-6) 1.73 7.33 -37.4 2 5 1 60 280.392 6 ↓

Analogs

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Popular Name: 3-[(3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-piperidyl]propanoic 3-[(3S)-1-[(1-isopropylpyrazol-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) 1.73 9.5 -57.81 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 1.73 7.24 -47.82 0 5 -1 61 278.376 6 ↓
Lo Low (pH 4.5-6) 1.73 7.53 -37.62 2 5 1 60 280.392 6 ↓

Analogs

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Popular Name: 3-[(2R)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]propanoic 3-[(2R)-1-[(1-isopropylpyrazol-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) 1.85 9.34 -46.9 1 5 0 62 279.384 6 ↓

Analogs

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Popular Name: 3-[(2S)-1-[(1-isopropylpyrazol-3-yl)methyl]-2-piperidyl]propanoic 3-[(2S)-1-[(1-isopropylpyrazol-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) 1.85 9.15 -51.49 1 5 0 62 279.384 6 ↓

Analogs

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Popular Name: 3-[1-[(1-isopropylpyrazol-3-yl)methyl]-4-piperidyl]propanoic 3-[1-[(1-isopropylpyrazol-3-yl)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) 1.91 9.53 -62.49 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 1.91 7.27 -48.98 0 5 -1 61 278.376 6 ↓
Lo Low (pH 4.5-6) 1.91 7.55 -39.74 2 5 1 60 280.392 6 ↓

Analogs

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Popular Name: 4-ethyl-1-[(1-isopropylpyrazol-3-yl)methyl]piperidine-4-carboxylic 4-ethyl-1-[(1-isopropylpyrazol-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) 1.77 8.83 -56.3 1 5 0 62 279.384 5 ↓

Analogs

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Popular Name: 1-[(1-isopropylpyrazol-3-yl)methyl]-4-propyl-piperidine-4-carboxylic 1-[(1-isopropylpyrazol-3-yl)meth…

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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) 2.33 9.41 -57.8 1 5 0 62 293.411 6 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[(1-isopropylpyrazol-3-yl)methyl]piperidine-3-carboxylic (3S)-3-ethyl-1-[(1-isopropylpyra…

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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) 1.77 9.08 -34.25 1 5 0 62 279.384 5 ↓
Hi High (pH 8-9.5) 1.77 7.5 -49.35 0 5 -1 61 278.376 5 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[(1-isopropylpyrazol-3-yl)methyl]piperidine-3-carboxylic (3R)-3-ethyl-1-[(1-isopropylpyra…

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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) 1.77 8.98 -42.78 1 5 0 62 279.384 5 ↓
Hi High (pH 8-9.5) 1.77 7.12 -47.89 0 5 -1 61 278.376 5 ↓

Analogs

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Popular Name: (3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-propyl-piperidine-3-carboxylic (3S)-1-[(1-isopropylpyrazol-3-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 9.84 -34.07 1 5 0 62 293.411 6 ↓
Hi High (pH 8-9.5) 2.33 8.26 -49.74 0 5 -1 61 292.403 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-propyl-piperidine-3-carboxylic (3R)-1-[(1-isopropylpyrazol-3-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 9.73 -42.46 1 5 0 62 293.411 6 ↓
Hi High (pH 8-9.5) 2.33 8.08 -57.74 0 5 -1 61 292.403 6 ↓

Analogs

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Popular Name: 2-[[1-[(1-isopropylpyrazol-3-yl)methyl]-4-piperidyl]oxy]acetic 2-[[1-[(1-isopropylpyrazol-3-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.06 8.16 -63.23 1 6 0 72 281.356 6 ↓
Hi High (pH 8-9.5) 0.06 5.91 -50.7 0 6 -1 70 280.348 6 ↓

Analogs

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Popular Name: 3-[[1-[(1-isopropylpyrazol-3-yl)methyl]-4-piperidyl]oxy]propanoic 3-[[1-[(1-isopropylpyrazol-3-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.33 8.27 -60.57 1 6 0 72 295.383 7 ↓
Hi High (pH 8-9.5) 0.33 6.02 -46.57 0 6 -1 70 294.375 7 ↓

Analogs

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Popular Name: (3S)-N-(2-aminoethyl)-1-[(1-isopropylpyrazol-3-yl)methyl]piperidine-3-carboxamide (3S)-N-(2-aminoethyl)-1-[(1-isop…

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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 3.69 -92.92 5 6 2 79 295.431 6 ↓
Hi High (pH 8-9.5) -0.15 1.08 -11.67 3 6 0 76 293.415 6 ↓
Hi High (pH 8-9.5) -0.15 1.46 -54 4 6 1 78 294.423 6 ↓

Analogs

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Popular Name: (3R)-N-(2-aminoethyl)-1-[(1-isopropylpyrazol-3-yl)methyl]piperidine-3-carboxamide (3R)-N-(2-aminoethyl)-1-[(1-isop…

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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 3.89 -93.53 5 6 2 79 295.431 6 ↓
Hi High (pH 8-9.5) -0.15 1.26 -11.24 3 6 0 76 293.415 6 ↓
Hi High (pH 8-9.5) -0.15 1.64 -54.23 4 6 1 78 294.423 6 ↓

Analogs

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Popular Name: N-ethyl-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]piperidin-4-amine N-ethyl-1-[[1-(1-ethylpropyl)pyr…

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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) 2.72 6.68 -37 2 4 1 38 279.452 7 ↓
Lo Low (pH 4.5-6) 2.72 8.7 -98.69 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-N-propyl-piperidin-4-amine 1-[[1-[(1S)-1-methylpropyl]pyraz…

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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) 2.72 6.48 -38.62 2 4 1 38 279.452 7 ↓
Lo Low (pH 4.5-6) 2.72 8.73 -100.74 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-N-propyl-piperidin-4-amine 1-[[1-[(1R)-1-methylpropyl]pyraz…

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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) 2.72 6.48 -38.36 2 4 1 38 279.452 7 ↓
Lo Low (pH 4.5-6) 2.72 8.73 -100.64 3 4 2 39 280.46 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-propyl-piperidin-4-amine 1-[[1-(1-ethylpropyl)pyrazol-3-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) 3.23 7.2 -38.1 2 4 1 38 293.479 8 ↓
Lo Low (pH 4.5-6) 3.23 9.69 -100.49 3 4 2 39 294.487 8 ↓

Analogs

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Popular Name: (1R)-1-[(3S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-3-piperidyl]ethanamine (1R)-1-[(3S)-1-[[1-(1-ethylpropy…

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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) 2.15 4.99 -43.8 3 4 1 49 279.452 6 ↓
Mid Mid (pH 6-8) 2.15 7.16 -31.58 3 4 1 48 279.452 6 ↓
Mid Mid (pH 6-8) 2.15 7.22 -106.72 4 4 2 50 280.46 6 ↓

Analogs

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Popular Name: (1R)-1-[(3R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-3-piperidyl]ethanamine (1R)-1-[(3R)-1-[[1-(1-ethylpropy…

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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) 2.15 5.27 -44.98 3 4 1 49 279.452 6 ↓
Mid Mid (pH 6-8) 2.15 7.48 -31.58 3 4 1 48 279.452 6 ↓
Mid Mid (pH 6-8) 2.15 7.53 -106.96 4 4 2 50 280.46 6 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-[(3S)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-3-piperidyl]ethanamine (1R)-N-methyl-1-[(3S)-1-[[1-[(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) 2.56 5.88 -39.96 2 4 1 38 279.452 6 ↓
Mid Mid (pH 6-8) 2.56 8.11 -95.31 3 4 2 39 280.46 6 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-[(3S)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-3-piperidyl]ethanamine (1R)-N-methyl-1-[(3S)-1-[[1-[(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) 2.56 5.86 -40.04 2 4 1 38 279.452 6 ↓
Mid Mid (pH 6-8) 2.56 8.08 -95.42 3 4 2 39 280.46 6 ↓

Parameters Provided:

ring.id = 99417
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 = 99417 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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