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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

19865055
19865055

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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) 1.96 6.56 -40.96 2 5 1 63 325.816 7 ↓
Hi High (pH 8-9.5) 1.96 5.15 -8.75 1 5 0 59 324.808 7 ↓
Lo Low (pH 4.5-6) 1.96 7.1 -34.16 2 5 1 60 325.816 7 ↓

Analogs

19865052
19865052

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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) 1.96 6.7 -40.86 2 5 1 63 325.816 7 ↓
Hi High (pH 8-9.5) 1.96 5.28 -8.61 1 5 0 59 324.808 7 ↓
Lo Low (pH 4.5-6) 1.96 7.15 -33.68 2 5 1 60 325.816 7 ↓

Analogs

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Popular Name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-propan-1-one 3-[4-(2-hydroxyethyl)piperazin-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) 1.02 3.81 -43.06 2 4 1 45 263.361 6 ↓
Mid Mid (pH 6-8) 1.02 1.56 -9.17 1 4 0 44 262.353 6 ↓
Mid Mid (pH 6-8) 1.02 3.91 -38.73 2 4 1 45 263.361 6 ↓

Analogs

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Popular Name: 3-(4-isopropylpiperazin-1-yl)-1-phenyl-propan-1-one 3-(4-isopropylpiperazin-1-yl)-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) 2.33 7.66 -36.95 1 3 1 25 261.389 5 ↓
Hi High (pH 8-9.5) 2.33 5.43 -6.51 0 3 0 24 260.381 5 ↓

Analogs

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Popular Name: 3-(4-tert-butylpiperazin-1-yl)-1-phenyl-propan-1-one 3-(4-tert-butylpiperazin-1-yl)-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) 2.84 7.88 -35.72 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.84 5.75 -6.41 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[4-(2-hydrox…

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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) 1.83 2.18 -8.44 1 4 0 44 341.249 6 ↓
Mid Mid (pH 6-8) 1.83 4.53 -39.21 2 4 1 45 342.257 6 ↓
Mid Mid (pH 6-8) 1.83 4.43 -45.43 2 4 1 45 342.257 6 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[4-(2-hydrox…

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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) 1.80 2.19 -7.48 1 4 0 44 341.249 6 ↓
Mid Mid (pH 6-8) 1.80 4.44 -41.79 2 4 1 45 342.257 6 ↓
Mid Mid (pH 6-8) 1.80 4.53 -36.71 2 4 1 45 342.257 6 ↓

Analogs

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Popular Name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(p-tolyl)propan-1-one 3-[4-(2-hydroxyethyl)piperazin-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) 1.47 4.48 -43.09 2 4 1 45 277.388 6 ↓
Mid Mid (pH 6-8) 1.47 4.59 -38.64 2 4 1 45 277.388 6 ↓
Mid Mid (pH 6-8) 1.47 2.23 -9.07 1 4 0 44 276.38 6 ↓

Analogs

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Popular Name: (2S)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one (2S)-3-[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) 1.50 4.41 -40.84 2 4 1 45 277.388 6 ↓
Mid Mid (pH 6-8) 1.50 2.45 -8.64 1 4 0 44 276.38 6 ↓
Mid Mid (pH 6-8) 1.50 4.79 -39.18 2 4 1 45 277.388 6 ↓

Analogs

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Popular Name: (2R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-1-phenyl-propan-1-one (2R)-3-[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) 1.50 4.4 -41.03 2 4 1 45 277.388 6 ↓
Mid Mid (pH 6-8) 1.50 2.45 -8.71 1 4 0 44 276.38 6 ↓
Mid Mid (pH 6-8) 1.50 4.8 -38.82 2 4 1 45 277.388 6 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-3-(4-propylpiperazin-1-yl)propan-1-one 1-(3-bromophenyl)-3-(4-propylpip…

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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) 3.32 8.51 -41.51 1 3 1 25 340.285 6 ↓
Hi High (pH 8-9.5) 3.32 6.24 -7.66 0 3 0 24 339.277 6 ↓

Analogs

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Popular Name: (2R)-2-methyl-1-phenyl-3-(4-propylpiperazin-1-yl)propan-1-one (2R)-2-methyl-1-phenyl-3-(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) 3.01 8.82 -39.01 1 3 1 25 275.416 6 ↓
Hi High (pH 8-9.5) 3.01 6.56 -5.92 0 3 0 24 274.408 6 ↓

Analogs

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Popular Name: (2S)-2-methyl-1-phenyl-3-(4-propylpiperazin-1-yl)propan-1-one (2S)-2-methyl-1-phenyl-3-(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) 3.01 8.78 -39.72 1 3 1 25 275.416 6 ↓
Hi High (pH 8-9.5) 3.01 6.51 -6.09 0 3 0 24 274.408 6 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)propan-1-one 1-(4-bromophenyl)-3-(4-ethylpipe…

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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) 2.84 7.77 -38.97 1 3 1 25 326.258 5 ↓
Hi High (pH 8-9.5) 2.84 5.5 -6.06 0 3 0 24 325.25 5 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-3-(4-ethylpiperazin-1-yl)propan-1-one 1-(3-bromophenyl)-3-(4-ethylpipe…

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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) 2.81 7.76 -40.85 1 3 1 25 326.258 5 ↓
Hi High (pH 8-9.5) 2.81 5.49 -7.76 0 3 0 24 325.25 5 ↓

Analogs

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Popular Name: (2R)-3-(4-ethylpiperazin-1-yl)-2-methyl-1-phenyl-propan-1-one (2R)-3-(4-ethylpiperazin-1-yl)-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) 2.50 8.07 -38.36 1 3 1 25 261.389 5 ↓
Hi High (pH 8-9.5) 2.50 5.81 -6.02 0 3 0 24 260.381 5 ↓

Analogs

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Popular Name: (2S)-3-(4-ethylpiperazin-1-yl)-2-methyl-1-phenyl-propan-1-one (2S)-3-(4-ethylpiperazin-1-yl)-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) 2.50 8.03 -39.05 1 3 1 25 261.389 5 ↓
Hi High (pH 8-9.5) 2.50 5.75 -6.2 0 3 0 24 260.381 5 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-3-(4-methylpiperazin-1-yl)propan-1-one 1-(3-bromophenyl)-3-(4-methylpip…

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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) 2.44 7.08 -41.8 1 3 1 25 312.231 4 ↓
Hi High (pH 8-9.5) 2.44 4.71 -7.94 0 3 0 24 311.223 4 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-3-(4-isopropylpiperazin-1-yl)propan-1-one 1-(4-bromophenyl)-3-(4-isopropyl…

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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) 3.13 8.29 -37.52 1 3 1 25 340.285 5 ↓
Hi High (pH 8-9.5) 3.13 6.06 -5.9 0 3 0 24 339.277 5 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-3-(4-isopropylpiperazin-1-yl)propan-1-one 1-(3-bromophenyl)-3-(4-isopropyl…

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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) 3.11 8.28 -39.35 1 3 1 25 340.285 5 ↓
Hi High (pH 8-9.5) 3.11 6.04 -7.64 0 3 0 24 339.277 5 ↓

Analogs

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Popular Name: 3-(4-isopropylpiperazin-1-yl)-1-(p-tolyl)propan-1-one 3-(4-isopropylpiperazin-1-yl)-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) 2.77 8.34 -36.88 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.77 6.13 -6.49 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: (2R)-3-(4-isopropylpiperazin-1-yl)-2-methyl-1-phenyl-propan-1-one (2R)-3-(4-isopropylpiperazin-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) 2.80 8.56 -37 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.80 6.34 -5.96 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: (2S)-3-(4-isopropylpiperazin-1-yl)-2-methyl-1-phenyl-propan-1-one (2S)-3-(4-isopropylpiperazin-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) 2.80 8.53 -37.5 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.80 6.33 -6.1 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-3-(4-tert-butylpiperazin-1-yl)propan-1-one 1-(4-bromophenyl)-3-(4-tert-buty…

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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) 3.65 8.51 -36.28 1 3 1 25 354.312 5 ↓
Hi High (pH 8-9.5) 3.65 6.37 -5.71 0 3 0 24 353.304 5 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-3-(4-tert-butylpiperazin-1-yl)propan-1-one 1-(3-bromophenyl)-3-(4-tert-buty…

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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) 3.62 8.5 -38.21 1 3 1 25 354.312 5 ↓
Hi High (pH 8-9.5) 3.62 6.36 -7.47 0 3 0 24 353.304 5 ↓

Analogs

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Popular Name: 3-(4-tert-butylpiperazin-1-yl)-1-(p-tolyl)propan-1-one 3-(4-tert-butylpiperazin-1-yl)-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) 3.29 8.56 -35.65 1 3 1 25 289.443 5 ↓
Hi High (pH 8-9.5) 3.29 6.42 -6.32 0 3 0 24 288.435 5 ↓

Analogs

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Popular Name: (2S)-3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenyl-propan-1-one (2S)-3-(4-tert-butylpiperazin-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) 3.31 8.76 -36.26 1 3 1 25 289.443 5 ↓
Hi High (pH 8-9.5) 3.31 6.63 -6 0 3 0 24 288.435 5 ↓

Analogs

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Popular Name: (2R)-3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenyl-propan-1-one (2R)-3-(4-tert-butylpiperazin-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) 3.31 8.78 -35.77 1 3 1 25 289.443 5 ↓
Hi High (pH 8-9.5) 3.31 6.64 -5.83 0 3 0 24 288.435 5 ↓

Analogs

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Popular Name: 1-(3-amino-4-methyl-phenyl)-3-[1-[2-(butylamino)ethyl]piperazin-1-ium-1-yl]propan-1-one 1-(3-amino-4-methyl-phenyl)-3-[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) -2.19 5.74 -36.78 4 5 1 67 347.527 10 ↓
Lo Low (pH 4.5-6) -2.19 7.1 -125.37 5 5 2 72 348.535 10 ↓
Lo Low (pH 4.5-6) -2.19 7.12 -119.7 5 5 2 72 348.535 10 ↓

Analogs

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Popular Name: 1-(3,4-dihydroxy-2-nitro-phenyl)-3-(4-propylpiperazin-1-yl)propan-1-one 1-(3,4-dihydroxy-2-nitro-phenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.99 -75.61 2 8 0 114 337.376 7 ↓
Hi High (pH 8-9.5) 1.68 3.69 -51.12 1 8 -1 113 336.368 7 ↓
Mid Mid (pH 6-8) 1.68 6 -74.96 2 8 0 114 337.376 7 ↓

Analogs

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Popular Name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-1-phenyl-propan-1-one 3-[4-(2-hydroxyethyl)piperazin-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) 1.91 5.18 -34.21 2 4 1 45 291.415 6 ↓
Mid Mid (pH 6-8) 1.91 2.87 -8.84 1 4 0 44 290.407 6 ↓
Mid Mid (pH 6-8) 1.91 4.44 -38.69 2 4 1 45 291.415 6 ↓

Analogs

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Popular Name: 2,2-dimethyl-1-phenyl-3-(4-propylpiperazin-1-yl)propan-1-one 2,2-dimethyl-1-phenyl-3-(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) 3.42 9.22 -35.47 1 3 1 25 289.443 6 ↓
Hi High (pH 8-9.5) 3.42 6.97 -7.04 0 3 0 24 288.435 6 ↓

Analogs

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Popular Name: 3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-1-phenyl-propan-1-one 3-(4-ethylpiperazin-1-yl)-2,2-di…

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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 8.47 -34.86 1 3 1 25 275.416 5 ↓
Hi High (pH 8-9.5) 2.92 6.21 -7.14 0 3 0 24 274.408 5 ↓

Analogs

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Popular Name: 2,2-dimethyl-3-(4-methylpiperazin-1-yl)-1-phenyl-propan-1-one 2,2-dimethyl-3-(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) 2.54 7.75 -35.96 1 3 1 25 261.389 4 ↓
Hi High (pH 8-9.5) 2.54 5.38 -7.22 0 3 0 24 260.381 4 ↓

Analogs

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Popular Name: 3-(4-isopropylpiperazin-1-yl)-2,2-dimethyl-1-phenyl-propan-1-one 3-(4-isopropylpiperazin-1-yl)-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) 3.21 8.99 -33.22 1 3 1 25 289.443 5 ↓
Hi High (pH 8-9.5) 3.21 6.79 -7.07 0 3 0 24 288.435 5 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propan-1-one 1-(4-fluorophenyl)-3-[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) 3.02 8.32 -37.88 1 3 1 25 293.406 6 ↓
Hi High (pH 8-9.5) 3.02 6.38 -6.08 0 3 0 24 292.398 6 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propan-1-one 1-(4-fluorophenyl)-3-[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) 3.02 8.32 -38.19 1 3 1 25 293.406 6 ↓
Hi High (pH 8-9.5) 3.02 6.42 -6.11 0 3 0 24 292.398 6 ↓

Analogs

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Popular Name: 3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(o-tolyl)propan-1-one 3-[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) 3.26 8.91 -35.94 1 3 1 25 289.443 6 ↓
Hi High (pH 8-9.5) 3.26 7.01 -5.47 0 3 0 24 288.435 6 ↓

Analogs

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Popular Name: 3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(o-tolyl)propan-1-one 3-[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) 3.26 8.93 -35.7 1 3 1 25 289.443 6 ↓
Hi High (pH 8-9.5) 3.26 7.07 -5.43 0 3 0 24 288.435 6 ↓

Analogs

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Popular Name: 3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-phenyl-propan-1-one 3-[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) 2.86 8.24 -36.9 1 3 1 25 275.416 6 ↓
Hi High (pH 8-9.5) 2.86 6.32 -6.25 0 3 0 24 274.408 6 ↓

Analogs

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Popular Name: 3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-phenyl-propan-1-one 3-[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) 2.86 8.25 -36.9 1 3 1 25 275.416 6 ↓
Hi High (pH 8-9.5) 2.86 6.35 -6.28 0 3 0 24 274.408 6 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[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) 3.67 8.88 -37.28 1 3 1 25 354.312 6 ↓
Hi High (pH 8-9.5) 3.67 6.93 -5.58 0 3 0 24 353.304 6 ↓

Analogs

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Popular Name: 1-(4-bromophenyl)-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propan-1-one 1-(4-bromophenyl)-3-[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) 3.67 8.88 -37.57 1 3 1 25 354.312 6 ↓
Hi High (pH 8-9.5) 3.67 6.98 -5.57 0 3 0 24 353.304 6 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[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) 3.65 8.86 -39.38 1 3 1 25 354.312 6 ↓
Hi High (pH 8-9.5) 3.65 6.94 -7.31 0 3 0 24 353.304 6 ↓

Analogs

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Popular Name: 1-(3-bromophenyl)-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propan-1-one 1-(3-bromophenyl)-3-[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) 3.65 8.87 -39.37 1 3 1 25 354.312 6 ↓
Hi High (pH 8-9.5) 3.65 6.97 -7.33 0 3 0 24 353.304 6 ↓

Analogs

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Popular Name: 3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(p-tolyl)propan-1-one 3-[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) 3.31 8.93 -36.64 1 3 1 25 289.443 6 ↓
Hi High (pH 8-9.5) 3.31 6.98 -6.15 0 3 0 24 288.435 6 ↓

Analogs

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Popular Name: 3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(p-tolyl)propan-1-one 3-[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) 3.31 8.93 -36.88 1 3 1 25 289.443 6 ↓
Hi High (pH 8-9.5) 3.31 7.03 -6.15 0 3 0 24 288.435 6 ↓

Analogs

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Popular Name: (2R)-2-methyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-phenyl-propan-1-one (2R)-2-methyl-3-[4-[(1R)-1-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) 3.34 9.12 -37.33 1 3 1 25 289.443 6 ↓
Hi High (pH 8-9.5) 3.34 7.21 -5.85 0 3 0 24 288.435 6 ↓

Analogs

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Popular Name: (2R)-2-methyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-phenyl-propan-1-one (2R)-2-methyl-3-[4-[(1S)-1-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) 3.34 9.23 -37.08 1 3 1 25 289.443 6 ↓
Hi High (pH 8-9.5) 3.34 7.29 -5.67 0 3 0 24 288.435 6 ↓

Analogs

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Popular Name: (2S)-2-methyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-phenyl-propan-1-one (2S)-2-methyl-3-[4-[(1R)-1-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) 3.34 9.13 -36.94 1 3 1 25 289.443 6 ↓
Hi High (pH 8-9.5) 3.34 7.21 -5.67 0 3 0 24 288.435 6 ↓

Parameters Provided:

ring.id = 5078
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 = 5078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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